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

• ChemBase编号: 453823
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc(on1)CN1CCC(N2CCCCC2)(C(=O)N)CC1)c1sccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1onc(n1)c1cccs1)N1CCCCC1
• InChI: InChI=1S/C18H25N5O2S/c19-17(24)18(23-8-2-1-3-9-23)6-10-22(11-7-18)13-15-20-16(21-25-15)14-5-4-12-26-14/h4-5,12H,1-3,6-11,13H2,(H2,19,24)
• InChIKey: SFYQGIALHPIDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.775652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6830367
• LogD (pH = 7.4): 0.28153932
• Log P: 1.4818752
• 摩尔折射率: 112.3845 cm^3
• 极化性: 39.31747 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.23
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5