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

• ChemBase编号: 486572
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H32N4O3/c1-27-20-13-18(14-21(15-20)28-2)16-24-11-10-23(17-19(24)5-12-26)7-4-9-25-8-3-6-22-25/h3,6,8,13-15,19,26H,4-5,7,9-12,16-17H2,1-2H3
• InChIKey: NLXDRFBJYXLTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7783375
• LogD (pH = 7.4): -0.043415297
• Log P: 1.165585
• 摩尔折射率: 122.2629 cm^3
• 极化性: 43.04189 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.39
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8