2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 588459
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@H]([C@](CC1)(O)C)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C15H24N2O2/c1-10-7-16-13(12(3)14(10)18)9-17-6-5-15(4,19)11(2)8-17/h7,11,19H,5-6,8-9H2,1-4H3,(H,16,18)/t11-,15+/m1/s1
• InChIKey: XROFPXSRRJEPSU-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.784154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3991139
• LogD (pH = 7.4): 0.35679045
• Log P: 1.0067217
• 摩尔折射率: 78.1991 cm^3
• 极化性: 29.769754 Å^3
• 极化表面积: 52.57 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: 1.05
• LOG S: -1.02
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2