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

• ChemBase编号: 864887
• 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(C1)Cc1nc2c(cc1)cccc2)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H28N2O/c1-15(2)12-17-13-22(11-10-20(17,3)23)14-18-9-8-16-6-4-5-7-19(16)21-18/h4-9,15,17,23H,10-14H2,1-3H3/t17-,20+/m0/s1
• InChIKey: QOXYVCCXLSZUPI-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6343403
• LogD (pH = 7.4): 2.4014196
• Log P: 3.4078853
• 摩尔折射率: 94.5293 cm^3
• 极化性: 38.696087 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