N-(4-cyano-2-fluorophenyl)-4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide

• ChemBase编号: 685337
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(CN(C(=O)Nc2c(cc(C#N)cc2)F)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Nc1ccc(cc1F)C#N
• InChI: InChI=1S/C21H23FN4O2/c1-21(2)14-25(10-11-26(21)18-6-4-5-7-19(18)28-3)20(27)24-17-9-8-15(13-23)12-16(17)22/h4-9,12H,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: AEMMANGVCLFYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-fluorophenyl)-4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-fluorophenyl)-4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide
• 别名: N-(4-cyano-2-fluorophenyl)-4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.316939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.601046
• LogD (pH = 7.4): 3.6012282
• Log P: 3.6012812
• 摩尔折射率: 107.3979 cm^3
• 极化性: 39.58261 Å^3
• 极化表面积: 68.6 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: 2.81
• LOG S: -4.65
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3