8-fluoro-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 761533
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H19FN2O2S/c1-23-10-11-5-7-20(8-6-11)17(22)14-9-15(21)12-3-2-4-13(18)16(12)19-14/h2-4,9,11H,5-8,10H2,1H3,(H,19,21)
• InChIKey: HASHGDNHNFHMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• 摩尔折射率: 93.3779 cm^3
• 极化性: 34.030457 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.298758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.77118
• LogD (pH = 7.4): 2.4495866
• Log P: 2.7777069

Provided by Chembridge

• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.34