2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}propan-2-ol

• ChemBase编号: 614035
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: N12[C@@H]([C@H](CN3CCC(C(O)(C)C)CC3)CCC1)CCCC2
• Canonical SMILES: CC(C1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)(O)C
• InChI: InChI=1S/C18H34N2O/c1-18(2,21)16-8-12-19(13-9-16)14-15-6-5-11-20-10-4-3-7-17(15)20/h15-17,21H,3-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LQECCEPCSXGNBM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4512813
• LogD (pH = 7.4): -1.1065875
• Log P: 2.1050782
• 摩尔折射率: 89.5699 cm^3
• 极化性: 35.382824 Å^3
• 极化表面积: 26.71 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: 1.87
• LOG S: -1.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3