1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 640456
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3nc(no3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c1-12-19-16(27-21-12)10-24-7-3-4-13(9-24)17(26)20-14-5-2-6-15(8-14)25-11-18-22-23-25/h2,5-6,8,11,13H,3-4,7,9-10H2,1H3,(H,20,26)
• InChIKey: BSCYREWDFVTNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.728069
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.512655
• LogD (pH = 7.4): 0.8973738
• Log P: 1.063368
• 摩尔折射率: 102.6083 cm^3
• 极化性: 37.06518 Å^3
• 极化表面积: 114.86 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: 8
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5