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

• ChemBase编号: 400909
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C21H26FN3O2/c1-14(24-8-2-3-9-24)15-6-10-25(11-7-15)21(27)18-13-20(26)23-19-12-16(22)4-5-17(18)19/h4-5,12-15H,2-3,6-11H2,1H3,(H,23,26)
• InChIKey: FRYQDRPUAWLFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3065829
• LogD (pH = 7.4): -0.7710348
• Log P: 2.1811204
• 摩尔折射率: 105.3393 cm^3
• 极化性: 39.187252 Å^3
• 极化表面积: 52.65 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: 2.46
• LOG S: -4.01
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3