N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 513697
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)cc2c(nc1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H26ClN3O/c23-19-9-7-16(8-10-19)21(26-11-3-4-12-26)15-25-22(27)18-13-17-5-1-2-6-20(17)24-14-18/h7-10,13-14,21H,1-6,11-12,15H2,(H,25,27)
• InChIKey: QJBKONWVNDVGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.159543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.037532
• LogD (pH = 7.4): 3.6630878
• Log P: 3.9687867
• 摩尔折射率: 109.5823 cm^3
• 极化性: 42.043766 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5