3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 540096
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1ncnn1C)C)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-14(19-22-13-23-25(19)2)24-20(27)16-4-3-5-18(12-16)29-17-8-10-26(11-9-17)21(28)15-6-7-15/h3-5,12-15,17H,6-11H2,1-2H3,(H,24,27)
• InChIKey: VKDJNVUDFLVAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.526204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0310898
• LogD (pH = 7.4): 1.0311313
• Log P: 1.0311319
• 摩尔折射率: 120.1288 cm^3
• 极化性: 41.16369 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: 0.31
• LOG S: -3.67
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6