3-[4-(difluoromethoxy)-2-methylphenyl]-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 761616
• 分子式: C18H27F2N3O3
• 平均质量: 371.4220864
• 单一同位素质量: 371.20204818
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1C)OC(F)F)C1CCN(CC1)C
• InChI: InChI=1S/C18H27F2N3O3/c1-13-12-15(26-17(19)20)4-5-16(13)21-18(24)23(10-11-25-3)14-6-8-22(2)9-7-14/h4-5,12,14,17H,6-11H2,1-3H3,(H,21,24)
• InChIKey: UUXGGUXFYMPOMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23385644
• LogD (pH = 7.4): 1.5271269
• Log P: 2.5871017
• 摩尔折射率: 97.399 cm^3
• 极化性: 36.348198 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7