1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 705142
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1cc(F)cc(c1F)F
• InChI: InChI=1S/C16H22F3N3O2/c17-11-8-13(18)15(19)14(9-11)21-16(24)20-5-3-7-22-6-2-1-4-12(22)10-23/h8-9,12,23H,1-7,10H2,(H2,20,21,24)
• InChIKey: NLMRTUAASWXYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,3,5-trifluorophenyl)urea
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.086617
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.376209
• LogD (pH = 7.4): 0.21419993
• Log P: 1.8278279
• 摩尔折射率: 86.1326 cm^3
• 极化性: 31.690905 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6