4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 573919
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nc(on1)CN1CCC(CC1)(c1ccc(cc1)Cl)O)c1nccnc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18ClN5O2/c19-14-3-1-13(2-4-14)18(25)5-9-24(10-6-18)12-16-22-17(23-26-16)15-11-20-7-8-21-15/h1-4,7-8,11,25H,5-6,9-10,12H2
• InChIKey: RICIHMQSGBEINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.964818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08725884
• LogD (pH = 7.4): 1.456232
• Log P: 1.6034579
• 摩尔折射率: 108.3004 cm^3
• 极化性: 37.887497 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.53
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4