1-(4,6-dimethylquinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 850542
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCC1COCCO1
• InChI: InChI=1S/C21H28N4O3/c1-14-3-4-19-18(11-14)15(2)23-21(24-19)25-7-5-16(6-8-25)20(26)22-12-17-13-27-9-10-28-17/h3-4,11,16-17H,5-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: PEMXOWPTHSCSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(1,4-dioxan-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0870268
• LogD (pH = 7.4): 2.1400976
• Log P: 2.140819
• 摩尔折射率: 107.6968 cm^3
• 极化性: 42.10312 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.66
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4