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

• ChemBase编号: 345367
• 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)c(ccs1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1sccc1C)C
• InChI: InChI=1S/C21H27ClN2OS/c1-16-10-13-26-20(16)21(25)23(2)14-18-4-3-11-24(15-18)12-9-17-5-7-19(22)8-6-17/h5-8,10,13,18H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: KYRRHJYITFXUEN-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,3-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethylthiophene-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,3-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6228971
• LogD (pH = 7.4): 3.1969028
• Log P: 4.8436837
• 摩尔折射率: 111.2036 cm^3
• 极化性: 42.333416 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: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6