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

• ChemBase编号: 401340
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cn(nc2)CC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-25-15-18(13-22-25)14-23-10-11-24(20(17-23)9-12-26)16-19-7-5-6-8-21(19)27-4-2/h5-8,13,15,20,26H,3-4,9-12,14,16-17H2,1-2H3
• InChIKey: XDDKPHOURTVLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-ethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-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): -0.3145783
• LogD (pH = 7.4): 1.4003358
• Log P: 1.8996648
• 摩尔折射率: 120.9551 cm^3
• 极化性: 42.363434 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: -0.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6