2-{1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 693281
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(CN(Cc2c(nc[nH]2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H28N4O/c1-13-16(18-12-17-13)11-19-7-8-20(14-4-2-3-5-14)15(10-19)6-9-21/h12,14-15,21H,2-11H2,1H3,(H,17,18)
• InChIKey: OOMQZIHZOAAPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.049772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3859718
• LogD (pH = 7.4): -1.2758734
• Log P: 0.4789901
• 摩尔折射率: 85.3157 cm^3
• 极化性: 33.21827 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: 1.42
• LOG S: -0.97
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5