3-(4-cyclopentylpiperazin-1-yl)-N-ethyl-N-phenylpropanamide

• ChemBase编号: 706839
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CCN(CCC(=O)N(c2ccccc2)CC)CC1)C1CCCC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H31N3O/c1-2-23(19-10-4-3-5-11-19)20(24)12-13-21-14-16-22(17-15-21)18-8-6-7-9-18/h3-5,10-11,18H,2,6-9,12-17H2,1H3
• InChIKey: ZJUVSNJQEGWJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentylpiperazin-1-yl)-N-ethyl-N-phenylpropanamide
• IUPAC传统名: 3-(4-cyclopentylpiperazin-1-yl)-N-ethyl-N-phenylpropanamide
• 别名: 3-(4-cyclopentylpiperazin-1-yl)-N-ethyl-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 19.852901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.555753
• LogD (pH = 7.4): 0.89114803
• Log P: 2.762163
• 摩尔折射率: 99.3772 cm^3
• 极化性: 38.920414 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6