5-acetyl-6-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 582960
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H28N2O3/c1-15-7-4-5-9-19(15)11-10-18-8-6-12-25(14-18)23(28)21-13-20(17(3)26)16(2)24-22(21)27/h4-5,7,9,13,18H,6,8,10-12,14H2,1-3H3,(H,24,27)
• InChIKey: QRSQEGKZWRZDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9629598
• LogD (pH = 7.4): 2.9623432
• Log P: 2.9629683
• 摩尔折射率: 112.0564 cm^3
• 极化性: 42.029926 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.19
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5