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

• ChemBase编号: 579458
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3ccc(cc3)C)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-17-6-8-18(9-7-17)15-25-11-10-24-23(30)20(25)14-21(28)26-12-13-27(22(29)16-26)19-4-2-3-5-19/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,30)
• InChIKey: FEVSAMZOHAIGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.080870636
• LogD (pH = 7.4): 0.96068174
• Log P: 1.0201874
• 摩尔折射率: 114.7657 cm^3
• 极化性: 44.530678 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 3.71
• LOG S: -1.49
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5