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

• ChemBase编号: 764859
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: C1(C(=O)N2CCC(CC2)OCc2cnccc2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)OCc1cccnc1)F
• InChI: InChI=1S/C21H22FN3O3/c22-15-3-4-19-17(10-15)18(11-20(26)24-19)21(27)25-8-5-16(6-9-25)28-13-14-2-1-7-23-12-14/h1-4,7,10,12,16,18H,5-6,8-9,11,13H2,(H,24,26)
• InChIKey: BRQFYAKMSFODEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93031245
• LogD (pH = 7.4): 0.9896361
• Log P: 0.9904616
• 摩尔折射率: 103.189 cm^3
• 极化性: 38.773373 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4