3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(3-methylphenyl)phenyl]urea

• ChemBase编号: 348863
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(CN(CC1)C)CNC(=O)Nc1ccc(c2cc(ccc2)C)cc1)C
• Canonical SMILES: CN1CCN(C(C1)CNC(=O)Nc1ccc(cc1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H28N4O/c1-16-5-4-6-18(13-16)17-7-9-19(10-8-17)23-21(26)22-14-20-15-24(2)11-12-25(20)3/h4-10,13,20H,11-12,14-15H2,1-3H3,(H2,22,23,26)
• InChIKey: BKLVVJJQUQBXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(3-methylphenyl)phenyl]urea
• IUPAC传统名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(3-methylphenyl)phenyl]urea
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-(3'-methylbiphenyl-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.5414505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7453474
• LogD (pH = 7.4): 2.506612
• Log P: 3.1872647
• 摩尔折射率: 108.4112 cm^3
• 极化性: 42.483383 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4