2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 372756
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C26H34N4O3/c1-20-16-21(4-9-25(20)33-3)17-29-14-13-28(18-23(29)10-15-31)19-26-27-11-12-30(26)22-5-7-24(32-2)8-6-22/h4-9,11-12,16,23,31H,10,13-15,17-19H2,1-3H3
• InChIKey: CBFXNSCCWKBUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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): 0.42251274
• LogD (pH = 7.4): 2.3838513
• Log P: 2.95027
• 摩尔折射率: 141.3343 cm^3
• 极化性: 51.4868 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: 3.97
• LOG S: -2.04
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7