3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(4-ethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 725525
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N4O3/c1-2-31-21-9-7-19(8-10-21)18-28-12-11-25-24(30)22(28)17-23(29)27-15-13-26(14-16-27)20-5-3-4-6-20/h7-10,20,22H,2-6,11-18H2,1H3,(H,25,30)
• InChIKey: SDOKHPGIDUYGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(4-ethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(4-ethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(4-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.876159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6629279
• LogD (pH = 7.4): 0.84358174
• Log P: 1.6061544
• 摩尔折射率: 121.2552 cm^3
• 极化性: 47.434387 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -1.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5