2-oxo-N-phenyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 389588
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C23H26N2O4/c1-16(2)29-20-12-6-8-17(14-20)21(26)18-9-7-13-25(15-18)23(28)22(27)24-19-10-4-3-5-11-19/h3-6,8,10-12,14,16,18H,7,9,13,15H2,1-2H3,(H,24,27)
• InChIKey: OKJINZMSGRCXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-phenyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.409928
• LogD (pH = 7.4): 3.4098723
• Log P: 3.4099288
• 摩尔折射率: 112.0071 cm^3
• 极化性: 42.586254 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6