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N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
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ChemBase ID:
320832
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Molecular Formular:
C28H36N4OS
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Molecular Mass:
476.67664
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Monoisotopic Mass:
476.26098279
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SMILES and InChIs
SMILES:
n1c(csc1C)C(NC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)C
Canonical SMILES:
O=C(Nc1ccc(cc1)N1CCC(CC1)NC(c1csc(n1)C)C)CCCCc1ccccc1
InChI:
InChI=1S/C28H36N4OS/c1-21(27-20-34-22(2)30-27)29-25-16-18-32(19-17-25)26-14-12-24(13-15-26)31-28(33)11-7-6-10-23-8-4-3-5-9-23/h3-5,8-9,12-15,20-21,25,29H,6-7,10-11,16-19H2,1-2H3,(H,31,33)
InChIKey:
GPJRORBQEMAPAZ-UHFFFAOYSA-N
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Cite this record
CBID:320832 http://www.chembase.cn/molecule-320832.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
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IUPAC Traditional name
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N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
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Synonyms
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N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.799844
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.6196926
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LogD (pH = 7.4)
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4.344351
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Log P
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5.2873707
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Molar Refractivity
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142.2643 cm3
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Polarizability
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54.210526 Å3
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Polar Surface Area
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57.26 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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H Acceptors
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3
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H Donor
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2
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Log P
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4.86
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LOG S
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-7.64
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Polar Surface Area
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57.26 Å2
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Rotatable Bonds
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10
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent