1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 338687
• 分子式: C24H24F4N4O
• 平均质量: 460.4671728
• 单一同位素质量: 460.18862429
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)CC1
• Canonical SMILES: Fc1cc(CNC(=O)C2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N4O/c1-14-3-4-20-15(2)30-23(31-21(20)9-14)32-7-5-17(6-8-32)22(33)29-13-16-10-18(24(26,27)28)12-19(25)11-16/h3-4,9-12,17H,5-8,13H2,1-2H3,(H,29,33)
• InChIKey: VTBJQLZPLDKWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[3-fluoro-5-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.304779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.926877
• LogD (pH = 7.4): 5.089024
• Log P: 5.091552
• 摩尔折射率: 118.7113 cm^3
• 极化性: 44.347923 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -8.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4