1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 375840
• 分子式: C25H27F3N4O2
• 平均质量: 472.5026896
• 单一同位素质量: 472.20861078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C25H27F3N4O2/c1-16-20-9-8-19(34-3)14-22(20)30-24(29-16)32-12-10-17(11-13-32)23(33)31(2)15-18-6-4-5-7-21(18)25(26,27)28/h4-9,14,17H,10-13,15H2,1-3H3
• InChIKey: OWQLDGKLLGDNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3181524
• LogD (pH = 7.4): 4.498554
• Log P: 4.501433
• 摩尔折射率: 124.8136 cm^3
• 极化性: 47.229023 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 4.59
• LOG S: -6.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4