1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 319366
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: n1c(noc1CN1CC(C(=O)c2n(ccn2)C)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O4/c1-24-8-6-21-20(24)18(26)14-3-2-7-25(10-14)11-17-22-19(23-29-17)13-4-5-15-16(9-13)28-12-27-15/h4-6,8-9,14H,2-3,7,10-12H2,1H3
• InChIKey: PSIOPHQNJKZDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0866346
• LogD (pH = 7.4): 2.177045
• Log P: 2.2438872
• 摩尔折射率: 115.0955 cm^3
• 极化性: 40.145 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.68
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5