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

• ChemBase编号: 319620
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)C(F)(F)F)C)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H25F3N4O/c1-16-20-5-3-4-6-21(20)29-23(28-16)31-13-11-18(12-14-31)22(32)30(2)15-17-7-9-19(10-8-17)24(25,26)27/h3-10,18H,11-15H2,1-2H3
• InChIKey: SFMGMCSTSUGHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6171393
• LogD (pH = 7.4): 4.6585493
• Log P: 4.6591043
• 摩尔折射率: 118.3504 cm^3
• 极化性: 44.688976 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 4.2
• LOG S: -6.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4