7-fluoro-2-methyl-4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]quinoline

• ChemBase编号: 415199
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-11-20(19-8-7-16(23)12-21(19)25-15)22(27)26-10-4-6-18(13-26)28-14-17-5-2-3-9-24-17/h2-3,5,7-9,11-12,18H,4,6,10,13-14H2,1H3
• InChIKey: WRYUFTYTKGHQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[3-(2-pyridinylmethoxy)-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): 2.7005484
• LogD (pH = 7.4): 2.7097087
• Log P: 2.7098267
• 摩尔折射率: 103.8472 cm^3
• 极化性: 40.895016 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.84
• LOG S: -2.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4