3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 760115
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H29N3OS/c1-27-21-7-4-19(5-8-21)17-25-13-10-18(11-14-25)6-9-22(26)24-16-20-3-2-12-23-15-20/h2-5,7-8,12,15,18H,6,9-11,13-14,16-17H2,1H3,(H,24,26)
• InChIKey: UAOVBPAXKMFPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[4-(methylthio)benzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4488735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033650972
• LogD (pH = 7.4): 1.7915176
• Log P: 3.1726747
• Molar Refractivity: 114.0922 cm^3
• Polarizability: 44.339924 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.04
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7