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

• ChemBase编号: 610025
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)c2cc(=O)n(cc2)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)9-14-11-19(8-6-17(14,3)22)16(21)13-5-7-18(4)15(20)10-13/h5,7,10,12,14,22H,6,8-9,11H2,1-4H3/t14-,17+/m0/s1
• InChIKey: NHMVAZVOXUTNMZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-{[(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): 0.5701162
• LogD (pH = 7.4): 0.57011753
• Log P: 0.5701176
• 摩尔折射率: 87.0863 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