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

• ChemBase编号: 402069
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)c1sccc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4OS/c1-2-15(23-11-1)17-19-16(22-20-17)12-21-9-5-14(6-10-21)13-3-7-18-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2
• InChIKey: WREOLQMJKLTINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9269422
• LogD (pH = 7.4): 2.6767318
• Log P: 2.9135973
• 摩尔折射率: 101.4735 cm^3
• 极化性: 34.855602 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.96
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4