1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

• ChemBase编号: 5045
• 分子式: C20H17ClF3N3O4
• 平均质量: 455.8148896
• 单一同位素质量: 455.08596838
• SMILES: c1(c(cc(C(=O)NC(=O)Nc2cc(ccc2N2CCC(C(=O)O)CC2)F)c(c1)Cl)F)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1N1CCC(CC1)C(=O)O)NC(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
• InChIKey: KAJJGOCSAXKXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
• 别名: 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

登记号

• PubChem SID: 160968477; 99443867
• PubChem CID: 12148754

理论计算性质

JChem

• Acid pKa: 3.254614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4411452
• LogD (pH = 7.4): 0.34237236
• Log P: 3.3758423
• 摩尔折射率: 108.0986 cm^3
• 极化性: 39.082417 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.31
• LOG S: -4.86
• 溶解度: 6.35e-03 g/l

详细说明

DrugBank - DB07396

Drug information: experimental