N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 682655
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C25H30ClN3O2/c1-28(25(30)24-15-20-14-22(31-2)9-10-23(20)27-24)16-19-4-3-12-29(17-19)13-11-18-5-7-21(26)8-6-18/h5-10,14-15,19,27H,3-4,11-13,16-17H2,1-2H3
• InChIKey: FFBUDKUIFXCPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.662864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0173975
• LogD (pH = 7.4): 2.5453675
• Log P: 4.278473
• 摩尔折射率: 126.6997 cm^3
• 极化性: 49.640827 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.67
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6