N-(8-methylquinolin-5-yl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 399936
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(noc1C1CCN(C(=O)Nc2c3c(nccc3)c(cc2)C)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)19-24-20(28-25-19)15-8-11-26(12-9-15)21(27)23-17-7-6-14(3)18-16(17)5-4-10-22-18/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,23,27)
• InChIKey: LRRRRDCAFJMSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methylquinolin-5-yl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(8-methylquinolin-5-yl)piperidine-1-carboxamide
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(8-methylquinolin-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8558235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0805783
• LogD (pH = 7.4): 4.1018534
• Log P: 4.1021338
• 摩尔折射率: 109.0324 cm^3
• 极化性: 41.504288 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3