2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 670359
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: n1c([nH]nc1CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)N
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1n[nH]c(n1)N)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N6O4/c1-11(25)24-7-5-12(6-8-24)28-15-4-3-13(27-2)9-14(15)17(26)20-10-16-21-18(19)23-22-16/h3-4,9,12H,5-8,10H2,1-2H3,(H,20,26)(H3,19,21,22,23)
• InChIKey: CKHSRKZSNAGVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.367633
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.30694988
• LogD (pH = 7.4): -0.33409587
• Log P: -0.29077062
• 摩尔折射率: 103.8403 cm^3
• 极化性: 38.329376 Å^3
• 极化表面积: 135.46 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.56
• 极化表面积: 135.46 Å^2
• 可自由旋转的化学键: 6