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

• ChemBase编号: 432289
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1n[nH]cc1
• InChI: InChI=1S/C18H26N4O2/c1-24-18-4-2-3-15(11-18)12-22-9-8-21(14-17(22)6-10-23)13-16-5-7-19-20-16/h2-5,7,11,17,23H,6,8-10,12-14H2,1H3,(H,19,20)
• InChIKey: UIUAYUBAPIJEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.18295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0266204
• LogD (pH = 7.4): 0.6755086
• Log P: 1.1438447
• 摩尔折射率: 95.7197 cm^3
• 极化性: 36.91813 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -0.54
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6