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

• ChemBase编号: 573077
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H21FN2O3/c1-12-16(13(2)24)11-17(19(25)22-12)20(26)23-10-4-3-5-18(23)14-6-8-15(21)9-7-14/h6-9,11,18H,3-5,10H2,1-2H3,(H,22,25)
• InChIKey: CCBPAAAZOITGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9885666
• LogD (pH = 7.4): 1.9879496
• Log P: 1.9885749
• 摩尔折射率: 97.7458 cm^3
• 极化性: 36.346085 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.89
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3