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

• ChemBase编号: 834489
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(=O)n(ccc1)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)10-13-11-19(9-7-17(13,3)22)16(21)14-6-5-8-18(4)15(14)20/h5-6,8,12-13,22H,7,9-11H2,1-4H3/t13-,17+/m0/s1
• InChIKey: FTDWKDXAMKXPSG-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72230595
• LogD (pH = 7.4): 0.7223068
• Log P: 0.72230685
• 摩尔折射率: 87.1614 cm^3
• 极化性: 33.145054 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.87
• LOG S: -2.18
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3