1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 345676
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(noc1CN1CCN(Cc2ncccc2C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H22ClN5O/c1-15-4-3-7-22-18(15)13-25-8-10-26(11-9-25)14-19-23-20(24-27-19)16-5-2-6-17(21)12-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: JELXXDJSGOOSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5897453
• LogD (pH = 7.4): 3.7173963
• Log P: 3.7898638
• 摩尔折射率: 117.7845 cm^3
• 极化性: 41.409363 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.04
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5