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

• ChemBase编号: 690118
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.831188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.02121685
• LogD (pH = 7.4): 1.6832377
• Log P: 3.1314385
• 摩尔折射率: 98.8477 cm^3
• 极化性: 38.596626 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6