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

• ChemBase编号: 611165
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H34N4O2/c1-15-12-20-17(3)25-23(27-21(20)13-16(15)2)28-9-6-18(7-10-28)22(29)26-19-8-11-30-24(4,5)14-19/h12-13,18-19H,6-11,14H2,1-5H3,(H,26,29)
• InChIKey: OAYSBPWCAMIDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4852085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3137555
• LogD (pH = 7.4): 3.5149877
• Log P: 3.5182872
• 摩尔折射率: 120.4823 cm^3
• 极化性: 46.86 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: 2.89
• LOG S: -6.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3