N-tert-butyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 381570
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC(C)(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-15-7-5-6-8-16(15)21-18(20-13)23-11-9-14(10-12-23)17(24)22-19(2,3)4/h5-8,14H,9-12H2,1-4H3,(H,22,24)
• InChIKey: MIBDSQDABZZZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-tert-butyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(tert-butyl)-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.450944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8451014
• LogD (pH = 7.4): 2.8865113
• Log P: 2.8870664
• 摩尔折射率: 96.673 cm^3
• 极化性: 37.855736 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3