ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate

• ChemBase编号: 551486
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H22ClN3O3/c1-2-27-19(25)16-12-15(8-9-17(16)21)23-20(26)24-11-10-22-18(13-24)14-6-4-3-5-7-14/h3-9,12,18,22H,2,10-11,13H2,1H3,(H,23,26)
• InChIKey: ACNCILCEJWTWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
• IUPAC传统名: ethyl 2-chloro-5-(3-phenylpiperazine-1-carbonylamino)benzoate
• 别名: ethyl 2-chloro-5-{[(3-phenylpiperazin-1-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.029385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.834087
• LogD (pH = 7.4): 3.3222506
• Log P: 3.5374043
• 摩尔折射率: 106.008 cm^3
• 极化性: 40.416832 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5