N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 345085
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N4O/c1-14-3-5-18-15(2)27-23(28-21(18)11-14)29-9-7-17(8-10-29)22(30)26-13-16-4-6-19(24)20(25)12-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,26,30)
• InChIKey: QDBYUFKDKXGKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.039075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1917305
• LogD (pH = 7.4): 4.3538775
• Log P: 4.3564053
• 摩尔折射率: 112.954 cm^3
• 极化性: 42.98169 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: 4.01
• LOG S: -7.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4