4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylquinoline

• ChemBase编号: 602217
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H22FN3O/c1-16-15-20(19-5-2-3-6-21(19)24-16)22(27)26-12-4-11-25(13-14-26)18-9-7-17(23)8-10-18/h2-3,5-10,15H,4,11-14H2,1H3
• InChIKey: QXPLXRNPBYMRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-methylquinoline
• 别名: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4735796
• LogD (pH = 7.4): 3.500809
• Log P: 3.5011644
• 摩尔折射率: 105.073 cm^3
• 极化性: 40.40638 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2