(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 701762
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: C(c1cc(C2(CCN(C(=O)CNC(=O)N)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)11-3-1-2-10(8-11)14(24)4-6-21(7-5-14)12(22)9-20-13(19)23/h1-3,8,24H,4-7,9H2,(H3,19,20,23)
• InChIKey: NBCAJFJEBRYGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.851728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.17761508
• LogD (pH = 7.4): -0.17761521
• Log P: -0.17761506
• 摩尔折射率: 79.9397 cm^3
• 极化性: 29.789888 Å^3
• 极化表面积: 95.66 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: 3
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.25
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4