1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea

• ChemBase编号: 612384
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: C(=O)(Nc1c(c(c(cc1)F)F)F)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1F)F)F)C1CCN(CC1)C
• InChI: InChI=1S/C16H22F3N3O2/c1-21-7-5-11(6-8-21)22(9-10-24-2)16(23)20-13-4-3-12(17)14(18)15(13)19/h3-4,11H,5-10H2,1-2H3,(H,20,23)
• InChIKey: BHEKRILPZNELCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-N'-(2,3,4-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.301047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0882506
• LogD (pH = 7.4): 0.6726837
• Log P: 1.7326992
• 摩尔折射率: 86.5349 cm^3
• 极化性: 31.754967 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5