4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 561343
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2CCC(c3ncc[nH]3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c1-26-13-2-3-16-14(10-13)15(11-17(24)22-16)19(25)23-8-4-12(5-9-23)18-20-6-7-21-18/h2-3,6-7,10,12,15H,4-5,8-9,11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: NTKLGKZWOXNRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.8762045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2718573
• LogD (pH = 7.4): 0.45115158
• Log P: 0.4963985
• 摩尔折射率: 97.6963 cm^3
• 极化性: 36.79753 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3