1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 425304
• 分子式: C15H17ClF3N3O2
• 平均质量: 363.7625896
• 单一同位素质量: 363.09613914
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCC(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NCC(F)(F)F
• InChI: InChI=1S/C15H17ClF3N3O2/c16-11-5-4-10(13(23)22-6-2-1-3-7-22)8-12(11)21-14(24)20-9-15(17,18)19/h4-5,8H,1-3,6-7,9H2,(H2,20,21,24)
• InChIKey: XUOSHXVQNOOMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-(2,2,2-trifluoroethyl)urea

理论计算性质

JChem

• Acid pKa: 11.994808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.808586
• LogD (pH = 7.4): 2.8085756
• Log P: 2.8085861
• 摩尔折射率: 85.7631 cm^3
• 极化性: 30.887209 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4