3-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 536559
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H20FN3O2/c22-15-6-3-7-16(12-15)23-17-8-4-10-25(13-17)21(27)18-11-14-5-1-2-9-19(14)24-20(18)26/h1-3,5-7,9,11-12,17,23H,4,8,10,13H2,(H,24,26)
• InChIKey: RYPRXHVTIHCVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 3-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.771982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7006333
• LogD (pH = 7.4): 2.7074707
• Log P: 2.7075605
• 摩尔折射率: 104.6795 cm^3
• 极化性: 38.079197 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3