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

• ChemBase编号: 469978
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1C
• InChI: InChI=1S/C24H28N4O/c1-16-8-9-21-18(3)26-24(27-22(21)14-16)28-12-10-19(11-13-28)23(29)25-15-20-7-5-4-6-17(20)2/h4-9,14,19H,10-13,15H2,1-3H3,(H,25,29)
• InChIKey: FWGDKYJSKSZLJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.419748
• LogD (pH = 7.4): 4.5818954
• Log P: 4.5844226
• 摩尔折射率: 117.5624 cm^3
• 极化性: 45.469883 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: 4.25
• LOG S: -6.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4