2-[1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 863464
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(CN(Cc2ncc[nH]2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H26N4O/c20-10-5-14-11-18(12-15-16-6-7-17-15)8-9-19(14)13-3-1-2-4-13/h6-7,13-14,20H,1-5,8-12H2,(H,16,17)
• InChIKey: FIMYYJCASVNWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(1H-imidazol-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.61834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1934102
• LogD (pH = 7.4): -1.1376768
• Log P: 0.50078523
• 摩尔折射率: 80.1737 cm^3
• 极化性: 31.453339 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 1.21
• LOG S: -0.56
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5