6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 576212
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c2c(nc(c1)C)ccc(c2)F)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(F)cc2)NCCN1CCCCC1
• InChI: InChI=1S/C18H22FN3O/c1-13-11-16(15-12-14(19)5-6-17(15)21-13)18(23)20-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)
• InChIKey: XLBISTKERVMVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-fluoro-2-methyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39898413
• LogD (pH = 7.4): 1.3711092
• Log P: 2.3482995
• 摩尔折射率: 88.9234 cm^3
• 极化性: 34.877956 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4