1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,4,5-trifluorophenyl)urea

• ChemBase编号: 857102
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(cc(c(cc1F)F)F)NC(=O)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C16H22F3N3O2/c17-12-7-14(19)15(8-13(12)18)21-16(24)20-4-2-6-22-5-1-3-11(9-22)10-23/h7-8,11,23H,1-6,9-10H2,(H2,20,21,24)
• InChIKey: IWUOTHABOIBPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,4,5-trifluorophenyl)urea
• IUPAC传统名: 1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-3-(2,4,5-trifluorophenyl)urea
• 别名: N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-N'-(2,4,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.407696
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7879167
• LogD (pH = 7.4): -0.20902707
• Log P: 1.4280138
• 摩尔折射率: 86.4716 cm^3
• 极化性: 31.690626 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: 2.44
• LOG S: -3.8
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6