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N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
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ChemBase ID:
370201
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Molecular Formular:
C23H31FN4OS
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Molecular Mass:
430.5818432
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Monoisotopic Mass:
430.22026085
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SMILES and InChIs
SMILES:
c1(ncc(s1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)N1CCCC1
Canonical SMILES:
O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cnc(s1)N1CCCC1
InChI:
InChI=1S/C23H31FN4OS/c1-17-13-19(24)7-8-21(17)26-22(29)9-6-18-5-4-10-27(15-18)16-20-14-25-23(30-20)28-11-2-3-12-28/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,26,29)
InChIKey:
KEXNVNQQZXSKBT-UHFFFAOYSA-N
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Cite this record
CBID:370201 http://www.chembase.cn/molecule-370201.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
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IUPAC Traditional name
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N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
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Synonyms
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N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide
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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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14.6285515
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.0578713
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LogD (pH = 7.4)
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3.8294258
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Log P
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4.778626
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Molar Refractivity
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122.052 cm3
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Polarizability
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45.47003 Å3
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Polar Surface Area
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48.47 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.14
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LOG S
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-6.27
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Polar Surface Area
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48.47 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent