N-(2-methylquinolin-8-yl)-4-(morpholine-4-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 715699
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H26N4O3/c1-15-5-6-16-3-2-4-18(19(16)22-15)23-21(27)25-9-7-17(8-10-25)20(26)24-11-13-28-14-12-24/h2-6,17H,7-14H2,1H3,(H,23,27)
• InChIKey: QWNJLHNFXBHQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylquinolin-8-yl)-4-(morpholine-4-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylquinolin-8-yl)-4-(morpholine-4-carbonyl)piperidine-1-carboxamide
• 别名: N-(2-methylquinolin-8-yl)-4-(morpholin-4-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.770587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0950586
• LogD (pH = 7.4): 1.1086137
• Log P: 1.1088073
• 摩尔折射率: 106.9759 cm^3
• 极化性: 41.73929 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2