(1R,9aR)-1-{[4-(2-phenylethyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 404422
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c26-22(11-6-13-25-12-5-4-9-21(22)25)19-24-17-15-23(16-18-24)14-10-20-7-2-1-3-8-20/h1-3,7-8,21,26H,4-6,9-19H2/t21-,22-/m1/s1
• InChIKey: WKSNGQHDPWVIMO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(2-phenylethyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(2-phenylethyl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(2-phenylethyl)piperazin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2951174
• LogD (pH = 7.4): -0.29063153
• Log P: 2.6784322
• 摩尔折射率: 108.6302 cm^3
• 极化性: 42.759266 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.91
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5