1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 831570
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CCn2ncnc2)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H22N4O2/c1-14-2-4-15(5-3-14)23-16-6-9-20(10-7-16)17(22)8-11-21-13-18-12-19-21/h2-5,12-13,16H,6-11H2,1H3
• InChIKey: FYURHPHJODHNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(4-methylphenoxy)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2353814
• LogD (pH = 7.4): 1.2356213
• Log P: 1.2356244
• 摩尔折射率: 99.5605 cm^3
• 极化性: 33.51058 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5