2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 685356
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O3/c1-26-17-10-21-15(9-16(17)24)18(25)23-4-2-22(3-5-23)11-12-6-13(19)8-14(20)7-12/h6-10H,2-5,11H2,1H3,(H,21,24)
• InChIKey: KZKCJBSUSSTXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[4-(3,5-difluorobenzyl)piperazin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.244618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1592579
• LogD (pH = 7.4): 1.2574162
• Log P: 1.2647873
• 摩尔折射率: 94.3514 cm^3
• 极化性: 34.56651 Å^3
• 极化表面积: 61.88 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: -0.31
• LOG S: -2.9
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4