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

• ChemBase编号: 706643
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22ClN5O/c21-18-7-2-1-5-16(18)13-19-23-20(27-24-19)15-26-11-9-25(10-12-26)14-17-6-3-4-8-22-17/h1-8H,9-15H2
• InChIKey: UYXQUOITQUTUNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.362043
• LogD (pH = 7.4): 3.2174587
• Log P: 3.2528348
• 摩尔折射率: 106.6785 cm^3
• 极化性: 40.724567 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.73
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6