7-fluoro-2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 471865
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C20H21FN4O2/c1-12-9-17(16-4-3-15(21)11-18(16)22-12)20(26)25-7-5-14(6-8-25)10-19-23-13(2)27-24-19/h3-4,9,11,14H,5-8,10H2,1-2H3
• InChIKey: OKAYNPUGGHSAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 7-fluoro-2-methyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6728027
• LogD (pH = 7.4): 2.67394
• Log P: 2.6739542
• 摩尔折射率: 99.7115 cm^3
• 极化性: 37.9255 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3