(3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol

• ChemBase编号: 833929
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: [C@H]1([C@@](CCN(Cc2c3ncccc3ccc2)C1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H28N2O/c1-15(2)12-18-14-22(11-9-20(18,3)23)13-17-7-4-6-16-8-5-10-21-19(16)17/h4-8,10,15,18,23H,9,11-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: OOUMWTSJSCLEGN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(quinolin-8-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.067252584
• LogD (pH = 7.4): 1.1919678
• Log P: 3.3264134
• 摩尔折射率: 95.0515 cm^3
• 极化性: 38.69599 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.22
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4