8-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 708148
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H22FN3O2/c19-15-6-3-4-13-7-8-16(21-17(13)15)18(24)20-9-11-22-10-2-1-5-14(22)12-23/h3-4,6-8,14,23H,1-2,5,9-12H2,(H,20,24)
• InChIKey: HYRAGFVDHZFHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4130874
• LogD (pH = 7.4): 1.3395581
• Log P: 1.9724448
• 摩尔折射率: 89.9224 cm^3
• 极化性: 35.58869 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5