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

• ChemBase编号: 841164
• 分子式: C25H29ClN4
• 平均质量: 420.97756
• 单一同位素质量: 420.20807463
• SMILES: c1(nc2c(cc1CNCc1c(Cl)cccc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Clc1ccccc1CNCc1cc2cccc(c2nc1N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C25H29ClN4/c1-18-6-4-8-19-14-21(16-27-15-20-7-2-3-10-23(20)26)25(28-24(18)19)30-13-12-29-11-5-9-22(29)17-30/h2-4,6-8,10,14,22,27H,5,9,11-13,15-17H2,1H3
• InChIKey: ZMNHRHMLUYZADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl][(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]amine
• IUPAC传统名: [(2-chlorophenyl)methyl][(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl]amine
• 别名: (2-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): 0.01214897
• LogD (pH = 7.4): 3.2530015
• Log P: 5.546374
• 摩尔折射率: 125.6893 cm^3
• 极化性: 49.51495 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: -4.77
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5