1-(4,7-dimethylquinazolin-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 477565
• 分子式: C25H27F3N4O
• 平均质量: 456.5032896
• 单一同位素质量: 456.21369616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCCc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O/c1-16-7-8-20-17(2)30-24(31-22(20)15-16)32-13-10-19(11-14-32)23(33)29-12-9-18-5-3-4-6-21(18)25(26,27)28/h3-8,15,19H,9-14H2,1-2H3,(H,29,33)
• InChIKey: IXPLKGVOEJQEJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0728364
• LogD (pH = 7.4): 5.2349834
• Log P: 5.2375107
• 摩尔折射率: 123.2499 cm^3
• 极化性: 46.447544 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5