methyl 4-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 619718
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: n1c(noc1CN1CC(C(=O)c2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O4/c1-29-23(28)18-11-9-17(10-12-18)22-24-20(30-25-22)15-26-13-5-8-19(14-26)21(27)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
• InChIKey: ITISQBALVZYDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(3-benzoyl-1-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• Acid pKa: 16.492819
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7669988
• LogD (pH = 7.4): 4.029373
• Log P: 4.138209
• 摩尔折射率: 124.0252 cm^3
• 极化性: 43.472294 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.59
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6