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

• ChemBase编号: 676935
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N4O2/c1-16(2)23-12-11-22(14-18(23)8-13-25)15-20-21-9-10-24(20)17-4-6-19(26-3)7-5-17/h4-7,9-10,16,18,25H,8,11-15H2,1-3H3
• InChIKey: JCNSAOSGLCYOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-isopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.505059
• LogD (pH = 7.4): 0.46144807
• Log P: 1.6434296
• 摩尔折射率: 114.3847 cm^3
• 极化性: 41.29327 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: 2.61
• LOG S: -0.94
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5