5-acetyl-3-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 423108
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H24N2O4/c1-13-17(14(2)24)12-18(20(25)22-13)21(26)23-10-5-4-9-19(23)15-7-6-8-16(11-15)27-3/h6-8,11-12,19H,4-5,9-10H2,1-3H3,(H,22,25)
• InChIKey: PLNDOYINVOOMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6881934
• LogD (pH = 7.4): 1.6875764
• Log P: 1.6882017
• 摩尔折射率: 103.9926 cm^3
• 极化性: 39.183376 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4