4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-3-methoxybenzamide

• ChemBase编号: 850043
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NC3CC(OCC3)(C)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N2O5/c1-15(25)24-10-7-18(8-11-24)29-19-6-5-16(13-20(19)27-4)21(26)23-17-9-12-28-22(2,3)14-17/h5-6,13,17-18H,7-12,14H2,1-4H3,(H,23,26)
• InChIKey: YKZOUCNTBOOUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.7993555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64425755
• LogD (pH = 7.4): 0.6442579
• Log P: 0.6442579
• 摩尔折射率: 110.2143 cm^3
• 极化性: 42.612408 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: 0.07
• LOG S: -4.09
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4