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

• ChemBase编号: 444545
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-14-12-19-16(3)23-22(25-20(19)13-15(14)2)26-8-4-17(5-9-26)21(27)24-18-6-10-28-11-7-18/h12-13,17-18H,4-11H2,1-3H3,(H,24,27)
• InChIKey: JKQGEHRBQHDBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6166036
• LogD (pH = 7.4): 2.817836
• Log P: 2.8211355
• 摩尔折射率: 111.4253 cm^3
• 极化性: 43.17357 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3