7-fluoro-4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 642604
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN2O3/c1-2-6-19(12-23)7-3-8-22(11-19)18(25)15-10-17(24)21-16-9-13(20)4-5-14(15)16/h4-5,9-10,23H,2-3,6-8,11-12H2,1H3,(H,21,24)
• InChIKey: VIDQTXMKPSSFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.985213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0730457
• LogD (pH = 7.4): 2.073046
• Log P: 2.073047
• 摩尔折射率: 95.0988 cm^3
• 极化性: 35.35505 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4