4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 782437
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: C1(=O)N(CCNC(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CCO1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C20H27N3O6/c1-27-14-18(24)22-9-6-17(7-10-22)29-16-4-2-15(3-5-16)19(25)21-8-11-23-12-13-28-20(23)26/h2-5,17H,6-14H2,1H3,(H,21,25)
• InChIKey: QNTUJCMJVPSCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.046399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33722535
• LogD (pH = 7.4): -0.33722514
• Log P: -0.3372251
• 摩尔折射率: 104.6169 cm^3
• 极化性: 40.2332 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.62
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7