2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 355631
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: n1c(noc1CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN4O3/c1-30-21-4-2-3-17(13-21)14-28-11-10-27(15-20(28)9-12-29)16-22-25-23(26-31-22)18-5-7-19(24)8-6-18/h2-8,13,20,29H,9-12,14-16H2,1H3
• InChIKey: WZWXSWKXMYFNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxybenzyl)-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): 1.6839905
• LogD (pH = 7.4): 3.294433
• Log P: 3.6104503
• 摩尔折射率: 132.7135 cm^3
• 极化性: 47.369644 Å^3
• 极化表面积: 74.86 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: 3.86
• LOG S: -2.68
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7