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

• ChemBase编号: 474623
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1n[nH]c(n1)C)C1CC1
• InChI: InChI=1S/C20H25N5O3/c1-13-22-18(24-23-13)12-21-19(26)15-3-2-4-17(11-15)28-16-7-9-25(10-8-16)20(27)14-5-6-14/h2-4,11,14,16H,5-10,12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: LAAHSNCTLWIGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92095196
• LogD (pH = 7.4): 0.9119599
• Log P: 0.92140865
• 摩尔折射率: 105.0433 cm^3
• 极化性: 39.331417 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6