3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 506358
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C18H22FN3O3/c1-21(2)10-18(25)7-4-8-22(11-18)17(24)13-9-20-15-12(16(13)23)5-3-6-14(15)19/h3,5-6,9,25H,4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RNMRUJHELPDZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1H-quinolin-4-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-8-fluoro-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.0350513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5821123
• LogD (pH = 7.4): -0.25051296
• Log P: -0.17309977
• 摩尔折射率: 94.3372 cm^3
• 极化性: 34.982643 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3