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

• ChemBase编号: 337917
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-11-18(19(25)22(3)15(14)2)20(26)24-9-7-23(8-10-24)13-16-5-4-6-17(21)12-16/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: IFROMYOUYWMMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7230961
• LogD (pH = 7.4): 1.5910023
• Log P: 1.6279192
• 摩尔折射率: 101.6121 cm^3
• 极化性: 37.773464 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3