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

• ChemBase编号: 352646
• 分子式: C19H19ClFN5O
• 平均质量: 387.8384632
• 单一同位素质量: 387.12621615
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H19ClFN5O/c20-15-5-6-18(22-12-15)26-9-7-25(8-10-26)13-19-23-17(24-27-19)11-14-3-1-2-4-16(14)21/h1-6,12H,7-11,13H2
• InChIKey: YHUFOVIGUDJRGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7522857
• LogD (pH = 7.4): 4.1298347
• Log P: 4.137493
• 摩尔折射率: 103.6165 cm^3
• 极化性: 38.223602 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5