ethyl 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 337394
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CC(CN2CCN(CC2)C)CCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H32N4O3/c1-3-28-20(26)18-6-8-19(9-7-18)22-21(27)25-10-4-5-17(16-25)15-24-13-11-23(2)12-14-24/h6-9,17H,3-5,10-16H2,1-2H3,(H,22,27)
• InChIKey: GGISHRVLLLSBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6466675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9617669
• LogD (pH = 7.4): 0.7465763
• Log P: 2.061131
• 摩尔折射率: 112.3854 cm^3
• 极化性: 42.61745 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.09
• LOG S: -2.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6