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

• ChemBase编号: 650860
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(c1c(CCC2CN(C(=O)CNC(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-6-2-1-5-13(14)8-7-12-4-3-9-23(11-12)15(24)10-22-16(21)25/h1-2,5-6,12H,3-4,7-11H2,(H3,21,22,25)
• InChIKey: QKMLWMRXSKLIBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881336
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0943637
• LogD (pH = 7.4): 2.0943637
• Log P: 2.0943637
• 摩尔折射率: 87.6238 cm^3
• 极化性: 32.642822 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6