2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 377634
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(N(CC1)C)CCO)OC
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C19H28N4O2/c1-21-9-10-22(15-18(21)6-11-24)13-16-4-5-19(25-2)17(12-16)14-23-8-3-7-20-23/h3-5,7-8,12,18,24H,6,9-11,13-15H2,1-2H3
• InChIKey: CWBTVUOBYJBNPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5951782
• LogD (pH = 7.4): 0.17180514
• Log P: 1.1860489
• 摩尔折射率: 111.4579 cm^3
• 极化性: 38.6799 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.73
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6