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

• ChemBase编号: 668644
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C23H34N4O2/c1-18-6-2-3-7-19(18)17-27-11-10-24-23(29)21(27)16-22(28)26-14-12-25(13-15-26)20-8-4-5-9-20/h2-3,6-7,20-21H,4-5,8-17H2,1H3,(H,24,29)
• InChIKey: FVODLEBGCLEROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2248955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9022388
• LogD (pH = 7.4): 1.0863175
• Log P: 1.9204391
• 摩尔折射率: 115.0846 cm^3
• 极化性: 44.839146 Å^3
• 极化表面积: 55.89 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: 3.64
• LOG S: -0.68
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5