N-[7-methoxy-2-oxo-4-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

• ChemBase编号: 640067
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12c(C(CC(=O)N1)C1CCNCC1)cc(NC(=O)CCC)c(c2)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2C1CCNCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-4-18(23)22-16-9-14-13(12-5-7-20-8-6-12)10-19(24)21-15(14)11-17(16)25-2/h9,11-13,20H,3-8,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: SKOVTHMDMZBIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-methoxy-2-oxo-4-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide
• IUPAC传统名: N-[7-methoxy-2-oxo-4-(piperidin-4-yl)-3,4-dihydro-1H-quinolin-6-yl]butanamide
• 别名: N-(7-methoxy-2-oxo-4-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-6-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.501482
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.611118
• LogD (pH = 7.4): -1.1535913
• Log P: 1.6204251
• 摩尔折射率: 99.6684 cm^3
• 极化性: 37.40959 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5