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

• ChemBase编号: 492507
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(Cc2cc(SC)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C20H33N3OS/c1-22(2)14-11-21-20(24)8-7-17-9-12-23(13-10-17)16-18-5-4-6-19(15-18)25-3/h4-6,15,17H,7-14,16H2,1-3H3,(H,21,24)
• InChIKey: LXWBCSPGMJEJSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3138523
• LogD (pH = 7.4): 0.096662395
• Log P: 2.6845186
• 摩尔折射率: 109.6556 cm^3
• 极化性: 42.700115 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: -2.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7