2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 672216
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-16-10-17(4-5-20(16)26-3)14-24-8-7-23(15-19(24)6-9-25)13-18-11-21-22(2)12-18/h4-5,10-12,19,25H,6-9,13-15H2,1-3H3
• InChIKey: UDJMSBYZPBABHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): -0.7755057
• LogD (pH = 7.4): 0.98984116
• Log P: 1.6994703
• 摩尔折射率: 116.4991 cm^3
• 极化性: 40.444016 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.69
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6