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

• ChemBase编号: 818254
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nccn1CC
• InChI: InChI=1S/C20H30N4O2/c1-3-23-9-8-21-20(23)16-22-10-11-24(18(15-22)7-12-25)14-17-5-4-6-19(13-17)26-2/h4-6,8-9,13,18,25H,3,7,10-12,14-16H2,1-2H3
• InChIKey: CBSDUGUTGCIOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -1.2779124
• LogD (pH = 7.4): 0.79896367
• Log P: 1.2933693
• 摩尔折射率: 104.4816 cm^3
• 极化性: 40.528126 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: 2.07
• LOG S: -1.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6