3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase编号: 537646
• 分子式: C17H25Cl2N3O2
• 平均质量: 374.3053
• 单一同位素质量: 373.13238242
• SMILES: c1(c(c(NC(=O)NCCCN2CC(CO)CCC2)ccc1Cl)Cl)C
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C17H25Cl2N3O2/c1-12-14(18)5-6-15(16(12)19)21-17(24)20-7-3-9-22-8-2-4-13(10-22)11-23/h5-6,13,23H,2-4,7-11H2,1H3,(H2,20,21,24)
• InChIKey: HPAVIFJXIJZHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC传统名: 3-(2,4-dichloro-3-methylphenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• 别名: N-(2,4-dichloro-3-methylphenyl)-N'-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.18945
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4945259
• LogD (pH = 7.4): 1.0843819
• Log P: 2.7214189
• 摩尔折射率: 100.4732 cm^3
• 极化性: 38.048115 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 3.46
• LOG S: -4.88
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6