N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 412583
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H24FN3O2/c1-12(2)23-7-5-13(6-8-23)18(24)21-11-15-9-14-3-4-16(20)10-17(14)22-19(15)25/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: PEOCUQHFIRBQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.087477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5477655
• LogD (pH = 7.4): -0.23131286
• Log P: 1.8265972
• 摩尔折射率: 97.6224 cm^3
• 极化性: 36.241932 Å^3
• 极化表面积: 61.44 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: 0.81
• LOG S: -2.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4