6-fluoro-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 427927
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)c1ccncc1)F
• InChI: InChI=1S/C20H20FN3O2/c21-15-1-2-18-16(11-15)17(12-19(25)23-18)20(26)24-9-5-14(6-10-24)13-3-7-22-8-4-13/h1-4,7-8,11,14,17H,5-6,9-10,12H2,(H,23,25)
• InChIKey: RBUOISLHFXTRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4608501
• LogD (pH = 7.4): 1.5742755
• Log P: 1.5759916
• 摩尔折射率: 96.8865 cm^3
• 极化性: 36.220417 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2