N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 746506
• 分子式: C21H27ClN2OS
• 平均质量: 390.96988
• 单一同位素质量: 390.15326217
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)sc(cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C21H27ClN2OS/c1-16-5-10-20(26-16)21(25)23(2)14-18-4-3-12-24(15-18)13-11-17-6-8-19(22)9-7-17/h5-10,18H,3-4,11-15H2,1-2H3
• InChIKey: PNGCEGWYTWVFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethylthiophene-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,5-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.756469
• LogD (pH = 7.4): 3.3316336
• Log P: 4.976123
• 摩尔折射率: 111.2187 cm^3
• 极化性: 42.337135 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6