7-fluoro-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 544928
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c22-15-6-7-17-18(14-20(26)23-19(17)13-15)21(27)25-11-2-1-5-16(25)8-12-24-9-3-4-10-24/h6-7,13-14,16H,1-5,8-12H2,(H,23,26)
• InChIKey: BHZYOSQCSDHMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0990568
• LogD (pH = 7.4): 0.2424707
• Log P: 2.2658758
• 摩尔折射率: 105.3481 cm^3
• 极化性: 39.18725 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4