N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 839559
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N2O5/c1-22(2)14-17(10-13-28-22)23-21(26)16-4-6-18(7-5-16)29-19-8-11-24(12-9-19)20(25)15-27-3/h4-7,17,19H,8-15H2,1-3H3,(H,23,26)
• InChIKey: OTZUUAVHZJFJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 摩尔折射率: 110.2045 cm^3
• 极化性: 42.626606 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.154275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6278073
• LogD (pH = 7.4): 0.6278076
• Log P: 0.6278076

Provided by Chembridge

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.83