ethyl 2-{[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]amino}acetate

• ChemBase编号: 856508
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-19(24)15-21-18-10-6-5-9-17(18)20(25)23-13-11-22(12-14-23)16-7-3-4-8-16/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3
• InChIKey: DRQIKNAOGQTPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]amino}acetate
• IUPAC传统名: ethyl 2-{[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]amino}acetate
• 别名: ethyl ({2-[(4-cyclopentylpiperazin-1-yl)carbonyl]phenyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 13.363094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24551009
• LogD (pH = 7.4): 1.9881123
• Log P: 2.576523
• 摩尔折射率: 103.1892 cm^3
• 极化性: 39.08013 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7