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

• ChemBase编号: 394310
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cn(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-26-20-7-5-4-6-18(20)15-24-10-9-23(16-19(24)8-11-25)14-17-12-21-22(2)13-17/h4-7,12-13,19,25H,3,8-11,14-16H2,1-2H3
• InChIKey: NMOPSIHJCXFSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(1-methyl-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): -0.69272727
• LogD (pH = 7.4): 1.0279422
• Log P: 1.5428568
• 摩尔折射率: 116.2065 cm^3
• 极化性: 40.520786 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -0.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6