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

• ChemBase编号: 846763
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C1(=O)N(CCNC(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c29-24(26-13-17-28-18-19-31-25(28)30)21-6-8-22(9-7-21)32-23-11-15-27(16-12-23)14-10-20-4-2-1-3-5-20/h1-9,23H,10-19H2,(H,26,29)
• InChIKey: AWVHERIFBUTWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49093437
• LogD (pH = 7.4): 1.1687138
• Log P: 2.6231365
• 摩尔折射率: 123.2599 cm^3
• 极化性: 47.42547 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9