(1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 573977
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c1-27-20-9-7-18(8-10-20)22(26)25-15-13-23(14-16-25)17-19-5-4-12-24-11-3-2-6-21(19)24/h7-10,19,21H,2-6,11-17H2,1H3/t19-,21+/m0/s1
• InChIKey: SVQARJWMSSVEDO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3902915
• LogD (pH = 7.4): 0.37380072
• Log P: 2.3997834
• 摩尔折射率: 109.4256 cm^3
• 极化性: 42.326786 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4