7-fluoro-4-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methylquinoline

• ChemBase编号: 607525
• 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)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1CCn1cncc1)C
• InChI: InChI=1S/C21H23FN4O/c1-15-12-19(18-6-5-16(22)13-20(18)24-15)21(27)26-9-3-2-4-17(26)7-10-25-11-8-23-14-25/h5-6,8,11-14,17H,2-4,7,9-10H2,1H3
• InChIKey: PYONTFIANAVLBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0460248
• LogD (pH = 7.4): 2.5113156
• Log P: 2.579985
• 摩尔折射率: 102.2771 cm^3
• 极化性: 39.76036 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: 2.0
• LOG S: -3.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4