2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 369446
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-31-23-12-19(13-24(14-23)32-2)16-29-10-9-28(18-22(29)8-11-30)17-21-15-26-27-25(21)20-6-4-3-5-7-20/h3-7,12-15,22,30H,8-11,16-18H2,1-2H3,(H,26,27)
• InChIKey: PMKSKXXRZKPASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34842265
• LogD (pH = 7.4): 2.1221764
• Log P: 2.9377773
• 摩尔折射率: 127.4693 cm^3
• 极化性: 50.40227 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 3.68
• LOG S: -2.24
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 7