N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 338441
• 分子式: C24H26F2N4O
• 平均质量: 424.4862464
• 单一同位素质量: 424.20746791
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCc2c(c(ccc2F)C)F)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C24H26F2N4O/c1-14-4-7-21-18(12-14)16(3)28-24(29-21)30-10-8-17(9-11-30)23(31)27-13-19-20(25)6-5-15(2)22(19)26/h4-7,12,17H,8-11,13H2,1-3H3,(H,27,31)
• InChIKey: SLVDTJBNSQQVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1341915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8160343
• LogD (pH = 7.4): 4.869105
• Log P: 4.8698263
• 摩尔折射率: 117.9952 cm^3
• 极化性: 44.74791 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4