2-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}phenol

• ChemBase编号: 621476
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(c2c(O)cccc2)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O/c24-20-9-2-1-8-19(20)23-14-12-21(13-15-23)16-17-6-5-11-22-10-4-3-7-18(17)22/h1-2,8-9,17-18,24H,3-7,10-16H2/t17-,18+/m0/s1
• InChIKey: DJAOLGXMROIBPA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.268906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3530238
• LogD (pH = 7.4): 0.6579382
• Log P: 2.7494652
• 摩尔折射率: 100.5001 cm^3
• 极化性: 38.736916 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3