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

• ChemBase编号: 386217
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H32N4O2/c1-18-15-19(5-6-21(18)27-2)16-24-13-12-23(17-20(24)7-14-26)9-4-11-25-10-3-8-22-25/h3,5-6,8,10,15,20,26H,4,7,9,11-14,16-17H2,1-2H3
• InChIKey: HXQAECGRMYTRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-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): -1.1993163
• LogD (pH = 7.4): 0.5035261
• Log P: 1.8366778
• 摩尔折射率: 120.8409 cm^3
• 极化性: 42.290703 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: 2.85
• LOG S: -2.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8