N-(2-chloro-5-fluorophenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 535619
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Nc1cc(ccc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCN(CC1)c1cc(C)nc(c1)C)Cl
• InChI: InChI=1S/C18H20ClFN4O/c1-12-9-15(10-13(2)21-12)23-5-7-24(8-6-23)18(25)22-17-11-14(20)3-4-16(17)19/h3-4,9-11H,5-8H2,1-2H3,(H,22,25)
• InChIKey: VHVZUBRYHFKBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(2-chloro-5-fluorophenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.784686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94341344
• LogD (pH = 7.4): 1.2427303
• Log P: 2.8548172
• 摩尔折射率: 97.987 cm^3
• 极化性: 36.088856 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2