3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 344246
• 分子式: C17H23F4N3O2
• 平均质量: 377.3770328
• 单一同位素质量: 377.17263987
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)F)C(F)(F)F)C1CCN(CC1)C
• InChI: InChI=1S/C17H23F4N3O2/c1-23-7-5-13(6-8-23)24(9-10-26-2)16(25)22-12-3-4-14(15(18)11-12)17(19,20)21/h3-4,11,13H,5-10H2,1-2H3,(H,22,25)
• InChIKey: QNHCVGHPGSXSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• 别名: N'-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.803849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4958141
• LogD (pH = 7.4): 1.2651678
• Log P: 2.3251438
• 摩尔折射率: 92.0758 cm^3
• 极化性: 33.46893 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6