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

• ChemBase编号: 517921
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1(C(CN(CC1)C)CNC(=O)Nc1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)NC(=O)NCC1CN(C)CCN1C
• InChI: InChI=1S/C15H25N5O/c1-19-7-8-20(2)14(11-19)10-17-15(21)18-13-5-3-12(9-16)4-6-13/h3-6,14H,7-11,16H2,1-2H3,(H2,17,18,21)
• InChIKey: HQDZOJHAGNAEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.274758
• LogD (pH = 7.4): -2.5521352
• Log P: 0.15238632
• 摩尔折射率: 86.7072 cm^3
• 极化性: 33.080997 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.08
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4