N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 630107
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H18ClFN4O/c1-11-20-7-4-16(21-11)12-5-8-23(9-6-12)17(24)22-13-2-3-14(18)15(19)10-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24)
• InChIKey: FCPNZDGNIZULBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-chloro-3-fluorophenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2151437
• LogD (pH = 7.4): 3.215444
• Log P: 3.2154493
• 摩尔折射率: 92.0887 cm^3
• 极化性: 34.168194 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2