(4aS,8aS)-2-[1-(4-methylphenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 656855
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C[C@H]2[C@@](CC1)(CCNC2)O)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H31N3O/c1-16-2-4-18(5-3-16)22-11-6-19(7-12-22)23-13-9-20(24)8-10-21-14-17(20)15-23/h2-5,17,19,21,24H,6-15H2,1H3/t17-,20-/m0/s1
• InChIKey: JXFPAEBZMCQKNT-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[1-(4-methylphenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[1-(4-methylphenyl)piperidin-4-yl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[1-(4-methylphenyl)piperidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4013224
• LogD (pH = 7.4): -1.9525028
• Log P: 1.3812029
• 摩尔折射率: 99.9056 cm^3
• 极化性: 38.67245 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.26
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2