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

• ChemBase编号: 417055
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1c1ccccc1)C1CN(C(=O)Nc2ncn(n2)CC)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-12-19-17(22-25)21-18(26)24-10-6-9-14(11-24)16-20-15(23-27-16)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,21,22,26)
• InChIKey: VXMRJUMLSMVISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8555439
• LogD (pH = 7.4): 2.8555202
• Log P: 2.8555443
• 摩尔折射率: 124.2733 cm^3
• 极化性: 37.536453 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4