3-(2,4-dichloro-3-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea

• ChemBase编号: 688931
• 分子式: C17H26Cl2N4O
• 平均质量: 373.32054
• 单一同位素质量: 372.14836683
• SMILES: c1(c(c(NC(=O)NCCC(N2CCN(CC2)C)C)ccc1Cl)Cl)C
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C17H26Cl2N4O/c1-12(23-10-8-22(3)9-11-23)6-7-20-17(24)21-15-5-4-14(18)13(2)16(15)19/h4-5,12H,6-11H2,1-3H3,(H2,20,21,24)
• InChIKey: JCOFLFYMTKJSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dichloro-3-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea
• IUPAC传统名: 3-(2,4-dichloro-3-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea
• 别名: N-(2,4-dichloro-3-methylphenyl)-N'-[3-(4-methylpiperazin-1-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 12.189465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20936711
• LogD (pH = 7.4): 1.9417257
• Log P: 3.1648962
• 摩尔折射率: 102.4986 cm^3
• 极化性: 38.92812 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5