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

• ChemBase编号: 331970
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O/c1-15-3-8-20-16(2)29-23(30-21(20)13-15)31-11-9-18(10-12-31)22(32)28-14-17-4-6-19(7-5-17)24(25,26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: BLLHXUWLGVRCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.784175
• LogD (pH = 7.4): 4.9463224
• Log P: 4.9488497
• 摩尔折射率: 118.4949 cm^3
• 极化性: 44.61216 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: -7.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4