2-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 315905
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C24H31N5O2/c1-19-4-3-5-20(26-19)16-28-14-13-27(17-22(28)10-15-30)18-24-25-11-12-29(24)21-6-8-23(31-2)9-7-21/h3-9,11-12,22,30H,10,13-18H2,1-2H3
• InChIKey: QPCMOGNIPRZGQL-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-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.037028313
• LogD (pH = 7.4): 1.4588903
• Log P: 1.5896894
• 摩尔折射率: 131.7423 cm^3
• 极化性: 48.06999 Å^3
• 极化表面积: 66.65 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7