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

• ChemBase编号: 479034
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nc(on1)CN1CC(c2ccc(cc2)Cl)CCC1)c1nccnc1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18ClN5O/c19-15-5-3-13(4-6-15)14-2-1-9-24(11-14)12-17-22-18(23-25-17)16-10-20-7-8-21-16/h3-8,10,14H,1-2,9,11-12H2
• InChIKey: KYWAOEWYFJTQCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72395736
• LogD (pH = 7.4): 2.4748757
• Log P: 3.0644705
• 摩尔折射率: 106.7825 cm^3
• 极化性: 37.172394 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.2
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4