1-[3-(3-chlorophenyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 557239
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(CCN(CC1)C)C(CNC(=O)Nc1cc(c2cc(Cl)ccc2)ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(CNC(=O)Nc1cccc(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H27ClN4O/c1-16(26-11-9-25(2)10-12-26)15-23-21(27)24-20-8-4-6-18(14-20)17-5-3-7-19(22)13-17/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,23,24,27)
• InChIKey: AHHYRWVPFAGNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorophenyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-[3-(3-chlorophenyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-(3'-chlorobiphenyl-3-yl)-N'-[2-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.430312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9660227
• LogD (pH = 7.4): 2.7402449
• Log P: 3.6346958
• 摩尔折射率: 112.9234 cm^3
• 极化性: 44.380463 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: 3.26
• LOG S: -4.8
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5