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N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
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ChemBase ID:
323142
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Molecular Formular:
C28H36N4O4
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Molecular Mass:
492.60984
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Monoisotopic Mass:
492.27365565
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SMILES and InChIs
SMILES:
N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
Canonical SMILES:
COc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
InChI:
InChI=1S/C28H36N4O4/c1-20-25(17-30-27(34)19-31-13-4-3-5-14-31)24-12-15-32(18-22(24)16-29-20)28(35)11-10-26(33)21-6-8-23(36-2)9-7-21/h6-9,16H,3-5,10-15,17-19H2,1-2H3,(H,30,34)
InChIKey:
IXGZPECOGFFACD-UHFFFAOYSA-N
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Cite this record
CBID:323142 http://www.chembase.cn/molecule-323142.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
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IUPAC Traditional name
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N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
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Synonyms
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N-({7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1-piperidinyl)acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
H Acceptors
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6
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H Donor
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1
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Log P
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2.3
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LOG S
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-3.59
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Polar Surface Area
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91.84 Å2
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Rotatable Bonds
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8
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H Donor
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1
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LogD (pH = 5.5)
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-0.9867187
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LogD (pH = 7.4)
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0.7886142
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Log P
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1.2030333
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Molar Refractivity
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139.2779 cm3
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Polarizability
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53.462803 Å3
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Polar Surface Area
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91.84 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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Acid pKa
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14.872738
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H Acceptors
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent