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

• ChemBase编号: 562740
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-25-16-19(13-22-25)14-23-10-11-24(20(17-23)9-12-26)15-18-5-7-21(8-6-18)27-4-2/h5-8,13,16,20,26H,3-4,9-12,14-15,17H2,1-2H3
• InChIKey: MSTRAMOSHYBNGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48813578
• LogD (pH = 7.4): 1.2651252
• Log P: 1.8996648
• 摩尔折射率: 120.9551 cm^3
• 极化性: 42.36319 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6