3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea

• ChemBase编号: 319162
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)NCC1CCN(CC1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-19-8-6-12(7-9-19)11-17-16(20)18-14-5-4-13(21-2)10-15(14)22-3/h4-5,10,12H,6-9,11H2,1-3H3,(H2,17,18,20)
• InChIKey: JWQYBVUJYNUQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-1-[(1-methylpiperidin-4-yl)methyl]urea
• 别名: N-(2,4-dimethoxyphenyl)-N'-[(1-methylpiperidin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.322842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9798422
• LogD (pH = 7.4): -0.44182616
• Log P: 1.273151
• 摩尔折射率: 87.6899 cm^3
• 极化性: 33.233124 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.4
• LOG S: -2.64
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5