4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 732618
• 分子式: C23H22F2N2O2
• 平均质量: 396.4297864
• 单一同位素质量: 396.16493439
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H22F2N2O2/c24-19-10-9-15(12-20(19)25)7-8-16-4-3-11-27(14-16)23(29)18-13-22(28)26-21-6-2-1-5-17(18)21/h1-2,5-6,9-10,12-13,16H,3-4,7-8,11,14H2,(H,26,28)
• InChIKey: GMQZNAGXOPRFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.252322
• LogD (pH = 7.4): 4.2523227
• Log P: 4.252323
• 摩尔折射率: 109.2374 cm^3
• 极化性: 40.215366 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4