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

• ChemBase编号: 335356
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC1CCCCC1
• InChI: InChI=1S/C24H34N4O/c1-16-13-21-18(3)26-24(27-22(21)14-17(16)2)28-11-9-20(10-12-28)23(29)25-15-19-7-5-4-6-8-19/h13-14,19-20H,4-12,15H2,1-3H3,(H,25,29)
• InChIKey: WSKMXLFUDBQRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.697658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.769701
• LogD (pH = 7.4): 4.9709334
• Log P: 4.9742327
• 摩尔折射率: 118.6948 cm^3
• 极化性: 46.18357 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: 4.87
• LOG S: -6.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4