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

• ChemBase编号: 317244
• 分子式: C25H30ClN3O
• 平均质量: 423.9782
• 单一同位素质量: 423.20774028
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C25H30ClN3O/c1-27-18-23(22-7-3-4-8-24(22)27)25(30)28(2)16-20-6-5-14-29(17-20)15-13-19-9-11-21(26)12-10-19/h3-4,7-12,18,20H,5-6,13-17H2,1-2H3
• InChIKey: OEDFLGRUIRBTKL-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,1-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylindole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5056839
• LogD (pH = 7.4): 3.06551
• Log P: 4.739819
• 摩尔折射率: 125.2557 cm^3
• 极化性: 48.901466 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -6.08
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6