2-(4-methoxyphenyl)-7-methyl-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}quinoline

• ChemBase编号: 449162
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC2N(CC1)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C25H29N3O/c1-18-5-6-20-15-21(16-27-12-13-28-11-3-4-22(28)17-27)25(26-24(20)14-18)19-7-9-23(29-2)10-8-19/h5-10,14-15,22H,3-4,11-13,16-17H2,1-2H3
• InChIKey: MMLKZEXUTIUWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-7-methyl-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}quinoline
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-2-(4-methoxyphenyl)-7-methylquinoline
• 别名: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-2-(4-methoxyphenyl)-7-methylquinoline

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3422039
• LogD (pH = 7.4): 2.453973
• Log P: 4.773807
• 摩尔折射率: 118.0519 cm^3
• 极化性: 48.663197 Å^3
• 极化表面积: 28.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.01
• 极化表面积: 28.6 Å^2