N-(oxolan-3-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 394286
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC2CCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NC1COCC1
• InChI: InChI=1S/C21H28N4O2/c1-13-10-18-15(3)22-21(24-19(18)11-14(13)2)25-7-4-16(5-8-25)20(26)23-17-6-9-27-12-17/h10-11,16-17H,4-9,12H2,1-3H3,(H,23,26)
• InChIKey: YMZLYCSLTOTTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-3-yl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(tetrahydro-3-furanyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.254195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5566442
• LogD (pH = 7.4): 2.7578764
• Log P: 2.7611759
• 摩尔折射率: 106.5599 cm^3
• 极化性: 41.330814 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: 2.45
• LOG S: -5.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3