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

• ChemBase编号: 705090
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(nnc(o1)CN1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C24H22N4O2/c29-23(19-10-9-17-5-1-2-6-18(17)13-19)21-8-4-12-28(15-21)16-22-26-27-24(30-22)20-7-3-11-25-14-20/h1-3,5-7,9-11,13-14,21H,4,8,12,15-16H2
• InChIKey: BRSFHOGWWXHIAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.416794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2967912
• LogD (pH = 7.4): 2.6204734
• Log P: 2.7490804
• 摩尔折射率: 126.2932 cm^3
• 极化性: 45.687443 Å^3
• 极化表面积: 72.12 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5