2-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide

• ChemBase编号: 357939
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(C(=O)NC2CC(OCC2)(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCOC(C1)(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O5/c1-15(25)24-10-7-17(8-11-24)29-20-6-5-18(27-4)13-19(20)21(26)23-16-9-12-28-22(2,3)14-16/h5-6,13,16-17H,7-12,14H2,1-4H3,(H,23,26)
• InChIKey: YZPWABDYZMLCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.83287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6442577
• LogD (pH = 7.4): 0.6442578
• Log P: 0.6442579
• 摩尔折射率: 110.2143 cm^3
• 极化性: 42.612698 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.95
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4