1-(4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 613853
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCC1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-18-4-2-3-5-19(18)24-21(23-15)25-10-6-17(7-11-25)20(26)22-14-16-8-12-27-13-9-16/h2-5,16-17H,6-14H2,1H3,(H,22,26)
• InChIKey: LJAMYIZASVQXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.543178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2129285
• LogD (pH = 7.4): 2.2543385
• Log P: 2.2548935
• 摩尔折射率: 106.1609 cm^3
• 极化性: 41.49006 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.85
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4