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

• ChemBase编号: 428264
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CCC(C)C)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCCC(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)8-9-17-21-18(25-22-17)13-23-11-5-6-15(12-23)19(24)16-7-3-4-10-20-16/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3
• InChIKey: IALLVLOZVXVTDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.04
• LOG S: -2.62
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.4336092
• LogD (pH = 7.4): 3.1650927
• Log P: 3.1901252
• 摩尔折射率: 97.0618 cm^3
• 极化性: 37.011356 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.381616
• 质子受体: 5
• 质子供体: 0