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

• ChemBase编号: 864495
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H22N4O3/c1-23-10-7-21-19(23)13-5-8-24(9-6-13)20(26)16-12-22-17-4-3-14(27-2)11-15(17)18(16)25/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,22,25)
• InChIKey: XEAOSXBZUJZYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7980785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8198314
• LogD (pH = 7.4): 1.3436264
• Log P: 1.3781762
• 摩尔折射率: 103.2602 cm^3
• 极化性: 38.303303 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3