8-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 861371
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H20FN5O/c21-16-6-1-5-15-7-8-17(25-18(15)16)19(27)24-12-14-4-2-11-26(13-14)20-22-9-3-10-23-20/h1,3,5-10,14H,2,4,11-13H2,(H,24,27)
• InChIKey: JBQZEGMABZBFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.022521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9068925
• LogD (pH = 7.4): 2.9091003
• Log P: 2.9091287
• 摩尔折射率: 101.0779 cm^3
• 极化性: 38.706276 Å^3
• 极化表面积: 71.01 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: 2.82
• LOG S: -4.27
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4