N-(2-chlorophenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 693442
• Molecular Formular: C22H27ClN2OS
• Molecular Mass: 402.98058
• Monoisotopic Mass: 402.15326217
• SMILES: N(C(=O)CCC1CCN(Cc2cc(SC)ccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2OS/c1-27-19-6-4-5-18(15-19)16-25-13-11-17(12-14-25)9-10-22(26)24-21-8-3-2-7-20(21)23/h2-8,15,17H,9-14,16H2,1H3,(H,24,26)
• InChIKey: PXUHUVDHXUFSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2-chlorophenyl)-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1772661
• LogD (pH = 7.4): 3.8392854
• Log P: 5.287487
• Molar Refractivity: 117.9997 cm^3
• Polarizability: 45.252567 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.83
• LOG S: -5.62
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6