(1R,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 603760
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3O2/c1-26-19-7-4-6-18(16-19)23-14-12-22(13-15-23)17-21(25)9-5-11-24-10-3-2-8-20(21)24/h4,6-7,16,20,25H,2-3,5,8-15,17H2,1H3/t20-,21-/m1/s1
• InChIKey: RIXSJANQEDGGNJ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4804409
• LogD (pH = 7.4): 0.08005102
• Log P: 2.398747
• 摩尔折射率: 106.2243 cm^3
• 极化性: 41.25709 Å^3
• 极化表面积: 39.18 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: 1
• Log P: 2.56
• LOG S: -3.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4