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

• ChemBase编号: 727283
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)CCCn1nccc1)CCO
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H34N4O2/c1-18-19(2)22(28-3)7-6-20(18)16-25-14-13-24(17-21(25)8-15-27)10-5-12-26-11-4-9-23-26/h4,6-7,9,11,21,27H,5,8,10,12-17H2,1-3H3
• InChIKey: OEBVFHSBAVHDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-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): -0.7287711
• LogD (pH = 7.4): 0.95447165
• Log P: 2.350099
• 摩尔折射率: 125.8821 cm^3
• 极化性: 44.056015 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: 3.25
• LOG S: -2.07
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8