1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 332008
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2c(OC(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2/c1-15-18-7-3-4-8-19(18)29-22(28-15)30-12-10-16(11-13-30)21(31)27-14-17-6-2-5-9-20(17)32-23(24,25)26/h2-9,16H,10-14H2,1H3,(H,27,31)
• InChIKey: HRWUPENBXURSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[2-(trifluoromethoxy)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.787053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.946727
• LogD (pH = 7.4): 4.9881363
• Log P: 4.9886913
• 摩尔折射率: 110.5503 cm^3
• 极化性: 43.589333 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5