N-[(1-{[2-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 643793
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O2S/c1-27-18-9-3-2-8-17(18)23-20(26)24-11-5-6-15(14-24)12-22-19(25)16-7-4-10-21-13-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CEQVXHIGKOTVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[2-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-{[1-({[2-(methylthio)phenyl]amino}carbonyl)-3-piperidinyl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1165583
• LogD (pH = 7.4): 2.1215954
• Log P: 2.1216638
• Molar Refractivity: 110.2084 cm^3
• Polarizability: 41.24381 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -5.25
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4