5-acetyl-6-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 669761
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H24N2O4/c1-13-6-4-5-7-19(13)27-16-8-10-23(11-9-16)21(26)18-12-17(15(3)24)14(2)22-20(18)25/h4-7,12,16H,8-11H2,1-3H3,(H,22,25)
• InChIKey: RVGBIOTZQKCCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.376891
• LogD (pH = 7.4): 1.3762742
• Log P: 1.3768992
• 摩尔折射率: 104.13 cm^3
• 极化性: 39.113316 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: 1.3
• LOG S: -3.0
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4