1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine

• ChemBase编号: 702816
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C22H21N3O4/c1-15-20(24-29-23-15)22(27)25-13-5-6-17(14-25)21(26)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3
• InChIKey: IODWXDNQVZRPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8608484
• LogD (pH = 7.4): 2.8608484
• Log P: 2.8608484
• 摩尔折射率: 107.8057 cm^3
• 极化性: 40.36923 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.497267

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.7
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5