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

• ChemBase编号: 606917
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(noc1C1CN(Cc2nc3c(cc2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-8-20-16(5-1)9-10-19(24-20)15-27-12-4-7-18(14-27)22-25-21(26-28-22)17-6-3-11-23-13-17/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2
• InChIKey: HIJRQRFKNGAMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0436844
• LogD (pH = 7.4): 2.840754
• Log P: 3.7325044
• 摩尔折射率: 117.953 cm^3
• 极化性: 42.824066 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.63
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4