3-(2-chloro-4-fluorophenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea

• ChemBase编号: 685380
• 分子式: C17H25ClFN3O2
• 平均质量: 357.8507032
• 单一同位素质量: 357.16193296
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C17H25ClFN3O2/c1-21(12-13-5-7-22(8-6-13)9-10-24-2)17(23)20-16-4-3-14(19)11-15(16)18/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: KWQJHESLJXMTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluorophenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(2-chloro-4-fluorophenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• 别名: N'-(2-chloro-4-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.230826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5938211
• LogD (pH = 7.4): 1.0708926
• Log P: 2.5119407
• 摩尔折射率: 95.7249 cm^3
• 极化性: 36.00696 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: 1.81
• LOG S: -3.35
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6