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

• ChemBase编号: 626881
• 分子式: C19H26N6O4
• 平均质量: 402.44754
• 单一同位素质量: 402.20155334
• SMILES: n1c([nH]nc1CCNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)N
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1n[nH]c(n1)N)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N6O4/c1-12(26)25-9-6-13(7-10-25)29-16-4-3-14(28-2)11-15(16)18(27)21-8-5-17-22-19(20)24-23-17/h3-4,11,13H,5-10H2,1-2H3,(H,21,27)(H3,20,22,23,24)
• InChIKey: AGFZBZNKKFNUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450598
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.13093583
• LogD (pH = 7.4): -0.13633397
• Log P: -0.09999026
• 摩尔折射率: 108.5397 cm^3
• 极化性: 40.15873 Å^3
• 极化表面积: 135.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.79
• 极化表面积: 135.46 Å^2
• 可自由旋转的化学键: 7