1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 374233
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)Cc2ncccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1ccccn1
• InChI: InChI=1S/C20H24N2O2/c1-20(24)10-12-22(19(23)14-18-9-5-6-11-21-18)15-17(20)13-16-7-3-2-4-8-16/h2-9,11,17,24H,10,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: UWGSFINNIZLQBL-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(pyridin-2-ylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0486786
• LogD (pH = 7.4): 2.0755594
• Log P: 2.075914
• 摩尔折射率: 93.9272 cm^3
• 极化性: 36.69695 Å^3
• 极化表面积: 53.43 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: 2.04
• LOG S: -2.01
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4