4-cyclopentyl-3-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 486984
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: C1(CC(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-7-8-19(13-18(17)2)15-26-11-12-27(16-23(26)30)22(29)14-21-24(31)25-9-10-28(21)20-5-3-4-6-20/h7-8,13,20-21H,3-6,9-12,14-16H2,1-2H3,(H,25,31)
• InChIKey: NNBFSSHKYISXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1468525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42627364
• LogD (pH = 7.4): 1.1975024
• Log P: 1.5336088
• 摩尔折射率: 119.8069 cm^3
• 极化性: 46.292934 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: 4.11
• LOG S: -1.63
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5