3-(4-cyano-2-fluorophenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 475184
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1F)C#N)C1CCN(CC1)C
• InChI: InChI=1S/C17H23FN4O2/c1-21-7-5-14(6-8-21)22(9-10-24-2)17(23)20-16-4-3-13(12-19)11-15(16)18/h3-4,11,14H,5-10H2,1-2H3,(H,20,23)
• InChIKey: GHDRRBHVDZSIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3059435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5175585
• LogD (pH = 7.4): 0.24337651
• Log P: 1.3033916
• 摩尔折射率: 91.8237 cm^3
• 极化性: 34.095226 Å^3
• 极化表面积: 68.6 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 5