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

• ChemBase编号: 383260
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(noc1C1CCN(Cc2c3c(nccc3)ccc2C)CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1CN1CCC(CC1)c1onc(n1)C(C)C)cccn2
• InChI: InChI=1S/C21H26N4O/c1-14(2)20-23-21(26-24-20)16-8-11-25(12-9-16)13-18-15(3)6-7-19-17(18)5-4-10-22-19/h4-7,10,14,16H,8-9,11-13H2,1-3H3
• InChIKey: VSUKBEURPVLBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-6-methylquinoline
• 别名: 5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2907193
• LogD (pH = 7.4): 2.9809613
• Log P: 4.50332
• 摩尔折射率: 104.242 cm^3
• 极化性: 40.633923 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.31
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4