2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 329082
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(CC(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C23H23N3O4/c1-16-21(25-30-24-16)14-22(27)26-13-5-6-18(15-26)23(28)17-9-11-20(12-10-17)29-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3
• InChIKey: CVUKANNUSKXDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.5023
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8410137
• LogD (pH = 7.4): 2.8410137
• Log P: 2.8410137
• 摩尔折射率: 111.8571 cm^3
• 极化性: 42.404415 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.62
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6