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

• ChemBase编号: 630153
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(CN(Cc2cn(nc2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O/c1-18-11-14(10-17-18)12-19-7-8-20(15-4-2-3-5-15)16(13-19)6-9-21/h10-11,15-16,21H,2-9,12-13H2,1H3
• InChIKey: MKPHOEUPXWCFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2790887
• LogD (pH = 7.4): -0.74026275
• Log P: 0.9739489
• 摩尔折射率: 96.7953 cm^3
• 极化性: 33.20644 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -0.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5