1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 435112
• 分子式: C18H26F3N3O3
• 平均质量: 389.4125496
• 单一同位素质量: 389.19262637
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCCN2CC(CO)CCC2)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCCN1CCCC(C1)CO
• InChI: InChI=1S/C18H26F3N3O3/c1-2-27-16-6-5-14(10-15(16)18(19,20)21)23-17(26)22-7-9-24-8-3-4-13(11-24)12-25/h5-6,10,13,25H,2-4,7-9,11-12H2,1H3,(H2,22,23,26)
• InChIKey: PBNFSESOSNWOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.901258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.65536666
• LogD (pH = 7.4): 1.1183333
• Log P: 2.0169334
• 摩尔折射率: 98.1425 cm^3
• 极化性: 36.152996 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.86
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8