1-cyclopentyl-4-(2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one

• ChemBase编号: 339043
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3ccc(cc3)OCC)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C24H34N4O4/c1-2-32-20-9-7-18(8-10-20)16-26-12-11-25-24(31)21(26)15-22(29)27-13-14-28(23(30)17-27)19-5-3-4-6-19/h7-10,19,21H,2-6,11-17H2,1H3,(H,25,31)
• InChIKey: BCPLMNLWWOCWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-{[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.736019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.082373746
• LogD (pH = 7.4): 0.67861074
• Log P: 0.7059027
• 摩尔折射率: 120.9363 cm^3
• 极化性: 47.136765 Å^3
• 极化表面积: 82.19 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: 3.66
• LOG S: -1.38
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5