N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}butanediamide

• ChemBase编号: 395702
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(N2CCN(CC2)CCNC(=O)CCC(=O)NC2CCCC2)ncccn1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H30N6O2/c26-17(6-7-18(27)23-16-4-1-2-5-16)20-10-11-24-12-14-25(15-13-24)19-21-8-3-9-22-19/h3,8-9,16H,1-2,4-7,10-15H2,(H,20,26)(H,23,27)
• InChIKey: KQFZTALRCHANEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}succinamide
• 别名: N-cyclopentyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.272934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7491594
• LogD (pH = 7.4): 0.24901302
• Log P: 0.3018458
• 摩尔折射率: 104.566 cm^3
• 极化性: 39.810574 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8