7-fluoro-4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 831065
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H19FN4O2/c20-14-3-4-15-16(9-18(25)22-17(15)8-14)19(26)24-6-1-2-13(11-24)10-23-7-5-21-12-23/h3-5,7-9,12-13H,1-2,6,10-11H2,(H,22,25)
• InChIKey: WMNXGEFSSQOXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75599676
• LogD (pH = 7.4): 1.2202078
• Log P: 1.288587
• 摩尔折射率: 97.2021 cm^3
• 极化性: 35.62435 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3