7-fluoro-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 567160
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C21H23FN4O/c1-15-13-19(18-4-3-17(22)14-20(18)24-15)21(27)25-10-5-16(6-11-25)7-12-26-9-2-8-23-26/h2-4,8-9,13-14,16H,5-7,10-12H2,1H3
• InChIKey: VKCDFADYUHOIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• 别名: 7-fluoro-2-methyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.766636
• LogD (pH = 7.4): 2.767907
• Log P: 2.767923
• 摩尔折射率: 113.5794 cm^3
• 极化性: 39.674866 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4