3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 489303
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N4O4/c1-31-20-13-18(14-21(15-20)32-2)17-28-8-7-25-24(30)22(28)16-23(29)27-11-9-26(10-12-27)19-5-3-4-6-19/h13-15,19,22H,3-12,16-17H2,1-2H3,(H,25,30)
• InChIKey: HZEUHYJJSADFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(3,5-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.864758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9205287
• LogD (pH = 7.4): 0.34271738
• Log P: 1.0916752
• 摩尔折射率: 122.9698 cm^3
• 极化性: 48.12026 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -0.56
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5