methyl 4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 720900
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H18FN3O3/c1-11-9-14(13-4-3-12(18)10-15(13)19-11)16(22)20-5-7-21(8-6-20)17(23)24-2/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: CUOHWCHVCIMFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazine-1-carboxylate
• 别名: methyl 4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3951313
• LogD (pH = 7.4): 1.3962557
• Log P: 1.39627
• 摩尔折射率: 85.6039 cm^3
• 极化性: 33.45549 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2