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

• ChemBase编号: 821856
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N4O3/c1-30-20-8-4-5-18(15-20)17-27-10-9-24-23(29)21(27)16-22(28)26-13-11-25(12-14-26)19-6-2-3-7-19/h4-5,8,15,19,21H,2-3,6-7,9-14,16-17H2,1H3,(H,24,29)
• InChIKey: OHPYIDFWUIFOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0086741
• LogD (pH = 7.4): 0.48753262
• Log P: 1.2493464
• 摩尔折射率: 116.5066 cm^3
• 极化性: 45.594185 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -0.55
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5