1-ethyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 653597
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C19H30N2O3/c1-6-21-14(4)7-8-16(18(21)23)17(22)20-10-9-19(5,24)15(12-20)11-13(2)3/h7-8,13,15,24H,6,9-12H2,1-5H3/t15-,19+/m0/s1
• InChIKey: IFLDVZDIJXFYAG-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

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): 1.2811866
• LogD (pH = 7.4): 1.2811874
• Log P: 1.2811875
• 摩尔折射率: 97.7291 cm^3
• 极化性: 36.82261 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.34
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4