2-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 426485
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(18-10-4-5-11-22-18)16-7-6-12-25(13-16)14-20-23-19(24-28-20)15-27-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2
• InChIKey: AAOGVPXDQBAWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381616
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2358837
• LogD (pH = 7.4): 2.8625884
• Log P: 2.8808854
• 摩尔折射率: 104.6464 cm^3
• 极化性: 39.99764 Å^3
• 极化表面积: 81.35 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: 2.47
• LOG S: -2.37
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7