N-(2,4-difluorophenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 661021
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)F)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-12-18(25)24(14-4-6-15(27-2)7-5-14)10-9-23(12)19(26)22-17-8-3-13(20)11-16(17)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)
• InChIKey: NGIHGBQBMMNOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.473654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6260855
• LogD (pH = 7.4): 2.6260512
• Log P: 2.626086
• 摩尔折射率: 96.2898 cm^3
• 极化性: 35.73456 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3