5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 322862
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H24N2O3/c1-11(2)8-13-10-18(7-6-16(13,3)21)15(20)12-4-5-14(19)17-9-12/h4-5,9,11,13,21H,6-8,10H2,1-3H3,(H,17,19)/t13-,16+/m0/s1
• InChIKey: YZWHEAUUHUKEQT-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34643695
• LogD (pH = 7.4): 0.34619153
• Log P: 0.34644154
• 摩尔折射率: 82.1896 cm^3
• 极化性: 31.307533 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.78
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3