1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 455738
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NCC1(O)CNCCC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)NCC1(O)CCCNC1
• InChI: InChI=1S/C13H16F3N3O2/c14-8-4-9(15)11(16)10(5-8)19-12(20)18-7-13(21)2-1-3-17-6-13/h4-5,17,21H,1-3,6-7H2,(H2,18,19,20)
• InChIKey: POTFWTPCARGYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.088245
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.3239534
• LogD (pH = 7.4): -1.3187234
• Log P: 0.6797129
• 摩尔折射率: 71.2611 cm^3
• 极化性: 26.260256 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.45
• LOG S: -2.65
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3