1-(2-aminopyrimidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 401501
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)ccnc1N
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C22H22FN5O/c23-18-5-1-3-16(13-18)15-6-8-19(9-7-15)26-21(29)17-4-2-12-28(14-17)20-10-11-25-22(24)27-20/h1,3,5-11,13,17H,2,4,12,14H2,(H,26,29)(H2,24,25,27)
• InChIKey: MGIYXRWTKWIIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminopyrimidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-aminopyrimidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-aminopyrimidin-4-yl)-N-(3'-fluorobiphenyl-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7403698
• LogD (pH = 7.4): 3.809241
• Log P: 4.055344
• 摩尔折射率: 113.9686 cm^3
• 极化性: 42.515717 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.13
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4