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

• ChemBase编号: 751825
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(c3nnc(o3)C)cc2)CCC1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-11-19-16(23-21-11)14-4-3-9-25(10-14)18(26)20-15-7-5-13(6-8-15)17-24-22-12(2)27-17/h5-8,14H,3-4,9-10H2,1-2H3,(H,20,26)(H,19,21,23)
• InChIKey: XWJRCOUCYVIEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4299423
• LogD (pH = 7.4): 1.4213477
• Log P: 1.4301586
• 摩尔折射率: 113.4278 cm^3
• 极化性: 37.454857 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.79
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 3