1-(3-benzoylpiperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 714844
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-19-16(21-20-13)9-10-17(23)22-11-5-8-15(12-22)18(24)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,20,21)
• InChIKey: YIEXRPQJUPUEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6666728
• LogD (pH = 7.4): 1.6596948
• Log P: 1.6674665
• 摩尔折射率: 92.5385 cm^3
• 极化性: 34.725235 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.27
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5