N-(2-phenylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 336439
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C26H32N4O/c1-17-14-23-20(4)28-26(29-24(23)15-18(17)2)30-12-10-22(11-13-30)25(31)27-16-19(3)21-8-6-5-7-9-21/h5-9,14-15,19,22H,10-13,16H2,1-4H3,(H,27,31)
• InChIKey: XAUORKXKKYPEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-phenylpropyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.657602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.033525
• LogD (pH = 7.4): 5.234757
• Log P: 5.2380567
• 摩尔折射率: 126.789 cm^3
• 极化性: 49.16158 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -7.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5