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

• ChemBase编号: 855877
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CN1CC(C(=O)c2cnccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(14-5-3-8-20-11-14)15-6-4-10-24(12-15)13-17-22-19(23-26-17)16-7-1-2-9-21-16/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: OVHGQQUMGHUGQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946621
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8899257
• LogD (pH = 7.4): 1.9417175
• Log P: 2.0023184
• 摩尔折射率: 107.3141 cm^3
• 极化性: 37.26968 Å^3
• 极化表面积: 85.01 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: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.63
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5