7-fluoro-2-methyl-N-[4-(pyrrolidin-1-yl)butyl]quinoline-4-carboxamide

• ChemBase编号: 624143
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c12c(c(C(=O)NCCCCN3CCCC3)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCCCN1CCCC1)C
• InChI: InChI=1S/C19H24FN3O/c1-14-12-17(16-7-6-15(20)13-18(16)22-14)19(24)21-8-2-3-9-23-10-4-5-11-23/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,24)
• InChIKey: BUCMGZRXQLJMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[4-(pyrrolidin-1-yl)butyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[4-(pyrrolidin-1-yl)butyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[4-(1-pyrrolidinyl)butyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9618674
• LogD (pH = 7.4): 0.082475334
• Log P: 2.4810534
• 摩尔折射率: 93.8324 cm^3
• 极化性: 36.720226 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6