4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 758110
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(n(cnn1)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-14(19-24-22-13-25(19)2)23-20(27)15-5-7-17(8-6-15)29-18-9-11-26(12-10-18)21(28)16-3-4-16/h5-8,13-14,16,18H,3-4,9-12H2,1-2H3,(H,23,27)
• InChIKey: JTECIRYFMAZIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.969783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4344272
• LogD (pH = 7.4): 0.4345443
• Log P: 0.4345458
• 摩尔折射率: 110.119 cm^3
• 极化性: 41.171783 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6