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

• ChemBase编号: 758797
• 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)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O2/c25-20(19-9-3-4-10-22-19)16-7-5-11-24(13-16)14-17-12-15-6-1-2-8-18(15)23-21(17)26/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,23,26)
• InChIKey: RSRZWIOBVBJBTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26767588
• LogD (pH = 7.4): 2.0047276
• Log P: 2.5721033
• 摩尔折射率: 102.6539 cm^3
• 极化性: 38.59496 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: 2.9
• LOG S: -4.21
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4