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

• ChemBase编号: 388054
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H22FN3O3/c1-13-17(14(2)25)11-18(19(26)22-13)20(27)24-8-6-23(7-9-24)12-15-4-3-5-16(21)10-15/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,26)
• InChIKey: GYZZZUDWEPQJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54433763
• LogD (pH = 7.4): 0.91731584
• Log P: 0.92556125
• 摩尔折射率: 101.9837 cm^3
• 极化性: 37.87605 Å^3
• 极化表面积: 69.72 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: 0.14
• LOG S: -3.34
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4