6-methoxy-3-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 342593
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H21N3O3/c1-27-16-2-3-19-17(12-16)20(25)18(13-23-19)21(26)24-10-6-15(7-11-24)14-4-8-22-9-5-14/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,23,25)
• InChIKey: WQCKAHUETWCHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7837195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9561241
• LogD (pH = 7.4): 1.930093
• Log P: 2.0734282
• 摩尔折射率: 103.8005 cm^3
• 极化性: 38.812782 Å^3
• 极化表面积: 71.53 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: 2.85
• LOG S: -2.98
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3