2-{1-cyclopentyl-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 533440
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(CN(Cc2nc([nH]c2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H28N4O/c1-13-17-10-14(18-13)11-19-7-8-20(15-4-2-3-5-15)16(12-19)6-9-21/h10,15-16,21H,2-9,11-12H2,1H3,(H,17,18)
• InChIKey: CERCYYHDDYYORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5304642
• LogD (pH = 7.4): -1.1122516
• Log P: 0.6321554
• 摩尔折射率: 84.7652 cm^3
• 极化性: 33.216743 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: 1.47
• LOG S: -1.05
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5