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

• ChemBase编号: 862154
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H18N6O/c1-5-18-6-2-13(1)14-3-9-23(10-4-14)12-16-21-17(22-24-16)15-11-19-7-8-20-15/h1-2,5-8,11,14H,3-4,9-10,12H2
• InChIKey: TVZMWIHTBSEHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8314031
• LogD (pH = 7.4): 0.8861223
• Log P: 1.1935453
• 摩尔折射率: 99.8978 cm^3
• 极化性: 34.407448 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 0.36
• LOG S: -1.5
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4