1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 475647
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)17-21-18(27-22-17)14-7-6-10-24(12-14)19(26)16-11-20-23-25(16)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3
• InChIKey: FIFUUGCEODNDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6786735
• LogD (pH = 7.4): 2.6786737
• Log P: 2.6786737
• 摩尔折射率: 102.0508 cm^3
• 极化性: 38.01842 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4