3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 319931
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O2/c25-20(16-6-3-9-22-12-16)17-7-4-10-24(13-17)14-18-11-15-5-1-2-8-19(15)23-21(18)26/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,26)
• InChIKey: KNYIYDKFPKALQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[3-(pyridin-3-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.553966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12877308
• LogD (pH = 7.4): 1.6130364
• Log P: 2.1862528
• 摩尔折射率: 103.0259 cm^3
• 极化性: 38.589977 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.87
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4