(3R,4S)-3,4-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 793478
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-14-13-22(12-10-20(14,3)24)19(23)18-15(2)21-11-9-17(18)16-7-5-4-6-8-16/h4-9,11,14,24H,10,12-13H2,1-3H3/t14-,20+/m1/s1
• InChIKey: UVASVNOXHIQLPT-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8043228
• LogD (pH = 7.4): 1.9086004
• Log P: 1.9101212
• 摩尔折射率: 95.2795 cm^3
• 极化性: 37.778145 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.716353
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.88
• LOG S: -3.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3