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

• ChemBase编号: 610860
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)[nH]c(cc1C)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)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C23H24N2O3/c1-14-11-15(2)24-22(27)21(14)23(28)25-10-9-19(20(26)13-25)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-12,19-20,26H,9-10,13H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: FGTYYNFVVHDVQS-VQTJNVASSA-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]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9536629
• LogD (pH = 7.4): 1.9535751
• Log P: 1.9536645
• 摩尔折射率: 110.3566 cm^3
• 极化性: 42.874798 Å^3
• 极化表面积: 69.64 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: 2.25
• LOG S: -3.86
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2