3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 393851
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C23H24N2O3/c1-15-7-10-20(22(27)24(15)2)23(28)25-12-11-19(21(26)14-25)18-9-8-16-5-3-4-6-17(16)13-18/h3-10,13,19,21,26H,11-12,14H2,1-2H3/t19-,21+/m0/s1
• InChIKey: KNYWBUOKSHFVEG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.46148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9339788
• LogD (pH = 7.4): 1.9339793
• Log P: 1.9339794
• 摩尔折射率: 110.9713 cm^3
• 极化性: 42.874798 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.08
• LOG S: -3.72
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2