methyl 3-[({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 644820
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C2(CNC(=O)Nc3cc(C(=O)OC)ccc3)CCCC2)CCN(CC1)C
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NCC1(CCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-23-10-12-24(13-11-23)20(8-3-4-9-20)15-21-19(26)22-17-7-5-6-16(14-17)18(25)27-2/h5-7,14H,3-4,8-13,15H2,1-2H3,(H2,21,22,26)
• InChIKey: XGXRBTRHZARZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 3-[({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzoate
• 别名: methyl 3-{[({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.144566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6142576
• LogD (pH = 7.4): 1.140452
• Log P: 2.2487984
• 摩尔折射率: 106.8917 cm^3
• 极化性: 40.778 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6