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

• ChemBase编号: 340942
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C20H33N3OS/c1-22(2)15-12-21-20(24)9-6-17-10-13-23(14-11-17)16-18-4-7-19(25-3)8-5-18/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,21,24)
• InChIKey: VTBGOXDAUDISCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[4-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.079456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2701151
• LogD (pH = 7.4): 0.16471992
• Log P: 2.6845186
• 摩尔折射率: 109.6556 cm^3
• 极化性: 42.699947 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.53
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7