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

• ChemBase编号: 616666
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)ccnc1N
• Canonical SMILES: O=C(C1CCCN(C1)c1ccnc(n1)N)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O/c23-18-8-6-15(7-9-18)16-3-1-5-19(13-16)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: PDFLTKKRLLGFOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83468
• 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: 42.51436 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: 3.2
• LOG S: -4.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4