[(4-chlorophenyl)methyl][(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]amine

• ChemBase编号: 371563
• 分子式: C25H29ClN4
• 平均质量: 420.97756
• 单一同位素质量: 420.20807463
• SMILES: c1(nc2c(cc1CNCc1ccc(Cl)cc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Clc1ccc(cc1)CNCc1cc2cccc(c2nc1N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C25H29ClN4/c1-18-4-2-5-20-14-21(16-27-15-19-7-9-22(26)10-8-19)25(28-24(18)20)30-13-12-29-11-3-6-23(29)17-30/h2,4-5,7-10,14,23,27H,3,6,11-13,15-17H2,1H3
• InChIKey: JMQMKTWKSWIYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chlorophenyl)methyl][(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]amine
• IUPAC传统名: [(4-chlorophenyl)methyl][(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl]amine
• 别名: (4-chlorobenzyl){[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-8-methyl-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4772113
• LogD (pH = 7.4): 2.7424526
• Log P: 5.546374
• 摩尔折射率: 125.6893 cm^3
• 极化性: 49.510216 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.33
• LOG S: -5.03
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5