2-(naphthalen-2-yloxy)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 364567
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(cnnc1)C1CCN(C(=O)C(Oc2cc3c(cc2)cccc3)C)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H22N4O2/c1-15(26-19-7-6-16-4-2-3-5-17(16)12-19)20(25)23-10-8-18(9-11-23)24-13-21-22-14-24/h2-7,12-15,18H,8-11H2,1H3
• InChIKey: UHHLSQAPQOPFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(naphthalen-2-yloxy)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2-naphthyloxy)propanoyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• Acid pKa: 17.29147
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4465835
• LogD (pH = 7.4): 1.446842
• Log P: 1.4468453
• 摩尔折射率: 100.7542 cm^3
• 极化性: 39.246613 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4