N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 361458
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)Nc1cc(C(=O)NC)c(cc1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H25FN4O2/c1-14-6-4-5-7-19(14)25-10-11-26(15(2)13-25)21(28)24-16-8-9-18(22)17(12-16)20(27)23-3/h4-9,12,15H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: NKJJRVBQNAURMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• 别名: N-{4-fluoro-3-[(methylamino)carbonyl]phenyl}-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.713524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.201673
• LogD (pH = 7.4): 3.2099094
• Log P: 3.2100172
• 摩尔折射率: 109.5912 cm^3
• 极化性: 39.83468 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3