1-(4,6-dimethylquinazolin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 539735
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O/c1-15-7-8-21-19(13-15)16(2)29-23(30-21)31-11-9-17(10-12-31)22(32)28-14-18-5-3-4-6-20(18)24(25,26)27/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: GSYQWTFTQNGPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.899006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8950577
• LogD (pH = 7.4): 4.948128
• Log P: 4.9488497
• 摩尔折射率: 118.4949 cm^3
• 极化性: 44.613068 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4