3-(4-chloro-2-ethylphenyl)-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea

• ChemBase编号: 578736
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)CC)NCCCOC1CCN(CC1)C
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NCCCOC1CCN(CC1)C
• InChI: InChI=1S/C18H28ClN3O2/c1-3-14-13-15(19)5-6-17(14)21-18(23)20-9-4-12-24-16-7-10-22(2)11-8-16/h5-6,13,16H,3-4,7-12H2,1-2H3,(H2,20,21,23)
• InChIKey: SRNYGRVGUPYENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-ethylphenyl)-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea
• IUPAC传统名: 3-(4-chloro-2-ethylphenyl)-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea
• 别名: N-(4-chloro-2-ethylphenyl)-N'-{3-[(1-methylpiperidin-4-yl)oxy]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.667116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49573582
• LogD (pH = 7.4): 1.0997746
• Log P: 2.7029119
• 摩尔折射率: 100.3014 cm^3
• 极化性: 38.039497 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.09
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7