2-[1-(3-methylbut-2-en-1-yl)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 422243
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)c1ccc(CN2CC(N(CC=C(C)C)CC2)CCO)cc1
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-18(2)8-12-24-14-13-23(17-21(24)9-15-26)16-19-4-6-20(7-5-19)25-11-3-10-22-25/h3-8,10-11,21,26H,9,12-17H2,1-2H3
• InChIKey: VGQBLRCYXHGLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29324567
• LogD (pH = 7.4): 1.4460459
• Log P: 2.6384516
• 摩尔折射率: 108.9586 cm^3
• 极化性: 42.241085 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -2.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7