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

• ChemBase编号: 354576
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C26H34N4O3/c1-20-13-23(30-9-4-8-27-30)6-5-22(20)18-28-10-11-29(24(19-28)7-12-31)17-21-14-25(32-2)16-26(15-21)33-3/h4-6,8-9,13-16,24,31H,7,10-12,17-19H2,1-3H3
• InChIKey: PWGKBLIREZNJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 0.3802465
• LogD (pH = 7.4): 2.142028
• Log P: 3.1997573
• 摩尔折射率: 132.4206 cm^3
• 极化性: 51.477802 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 4.29
• LOG S: -2.95
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7