1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 424558
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCC(F)(F)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-11-5-6-14-12(2)23-17(24-15(14)8-11)25-7-3-4-13(9-25)16(26)22-10-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)
• InChIKey: HFNYCIJGPCDLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.851388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2951274
• LogD (pH = 7.4): 3.4536824
• Log P: 3.4575317
• 摩尔折射率: 93.2047 cm^3
• 极化性: 35.116447 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.94
• LOG S: -5.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3