N-ethyl-3-({[3-(4-methylpiperazin-1-yl)butyl]carbamoyl}amino)benzamide

• ChemBase编号: 650065
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(CCN(CC1)C)C(CCNC(=O)Nc1cc(C(=O)NCC)ccc1)C
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)NCCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-20-18(25)16-6-5-7-17(14-16)22-19(26)21-9-8-15(2)24-12-10-23(3)11-13-24/h5-7,14-15H,4,8-13H2,1-3H3,(H,20,25)(H2,21,22,26)
• InChIKey: ICOMMAPBSCJUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-({[3-(4-methylpiperazin-1-yl)butyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-ethyl-3-({[3-(4-methylpiperazin-1-yl)butyl]carbamoyl}amino)benzamide
• 别名: N-ethyl-3-[({[3-(4-methylpiperazin-1-yl)butyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.203803
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0810208
• LogD (pH = 7.4): -0.34865665
• Log P: 0.8745099
• 摩尔折射率: 106.5715 cm^3
• 极化性: 39.915222 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7