3-[3-(propan-2-yloxy)benzoyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 822377
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ncn[nH]1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)25-15-7-3-5-13(9-15)16(23)14-6-4-8-22(10-14)18(24)17-19-11-20-21-17/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,20,21)
• InChIKey: IFWNZYXBMITTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yloxy)benzoyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: (3-isopropoxyphenyl)[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 6.165002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7826762
• LogD (pH = 7.4): 0.75813586
• Log P: 1.8654163
• 摩尔折射率: 94.9441 cm^3
• 极化性: 35.30267 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.91
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5