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

• ChemBase ID: 690118
• Molecular Formular: C19H28N2OS
• Molecular Mass: 332.50342
• Monoisotopic Mass: 332.19223453
• SMILES: N1(Cc2cc(SC)ccc2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H28N2OS/c1-23-18-4-2-3-16(13-18)14-21-11-9-15(10-12-21)5-8-19(22)20-17-6-7-17/h2-4,13,15,17H,5-12,14H2,1H3,(H,20,22)
• InChIKey: XRBXTVGIGVGYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.02121685
• LogD (pH = 7.4): 1.6832377
• Log P: 3.1314385
• Molar Refractivity: 98.8477 cm^3
• Polarizability: 38.596626 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -3.82
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6