2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 396269
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-12-8-14(21)5-6-15(12)19(25)13-4-3-7-23(11-13)20(26)16-9-17(24)18(27-2)10-22-16/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,22,24)
• InChIKey: RVOQDEIPLBKXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.247574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5084393
• LogD (pH = 7.4): 2.5026824
• Log P: 2.508514
• 摩尔折射率: 105.1469 cm^3
• 极化性: 39.174423 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: 1.19
• LOG S: -3.05
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4