2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 549551
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C26H34N4O2/c1-20-14-21(2)25(26(15-20)30-10-5-9-27-30)19-28-11-12-29(23(18-28)8-13-31)17-22-6-4-7-24(16-22)32-3/h4-7,9-10,14-16,23,31H,8,11-13,17-19H2,1-3H3
• InChIKey: JJNQQYAZUQNRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-(3-methoxybenzyl)-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): 0.9237174
• LogD (pH = 7.4): 2.6585546
• Log P: 3.87085
• 摩尔折射率: 130.9986 cm^3
• 极化性: 50.743782 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.7
• LOG S: -3.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7