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

• ChemBase编号: 344570
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C20H22ClFN2O2/c1-12-17(19(25)23-13(2)18(12)21)20(26)24-9-7-15(8-10-24)11-14-3-5-16(22)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,23,25)
• InChIKey: GUZJCCFHBBPDGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0569782
• LogD (pH = 7.4): 3.054954
• Log P: 3.0570047
• 摩尔折射率: 102.1555 cm^3
• 极化性: 38.040283 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3