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

• ChemBase编号: 401659
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-13-17(14(2)25)12-18(20(26)23-13)21(27)24-9-7-15(8-10-24)11-16-5-3-4-6-19(16)22/h3-6,12,15H,7-11H2,1-2H3,(H,23,26)
• InChIKey: VZLWVZKUJWRSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.18895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0697181
• LogD (pH = 7.4): 2.0691013
• Log P: 2.0697265
• 摩尔折射率: 102.7076 cm^3
• 极化性: 38.110996 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4