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

• ChemBase编号: 835888
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23N3O4/c1-13-17(14(2)24)9-18(19(25)22-13)20(26)23-8-4-6-16(11-23)27-12-15-5-3-7-21-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: QOEDYRWBRWMDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07649981
• LogD (pH = 7.4): 0.13520595
• Log P: 0.13665633
• 摩尔折射率: 101.815 cm^3
• 极化性: 38.31915 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.33
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5