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

• ChemBase编号: 580839
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2nnc([nH]2)C)cc1)C1CC1
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-14-23-19(25-24-14)8-11-22-20(27)15-4-6-17(7-5-15)29-18-9-12-26(13-10-18)21(28)16-2-3-16/h4-7,16,18H,2-3,8-13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: TXLQIOYJCXIWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.0012219105
• LogD (pH = 7.4): 0.0019590128
• Log P: 0.0021829507
• 摩尔折射率: 109.8685 cm^3
• 极化性: 41.176056 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7
• Acid pKa: 10.6561775
• 质子受体: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子供体: 2
• Log P: 0.79
• LOG S: -2.77
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5