1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 854680
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4OS/c1-15(14-18-6-5-13-28-18)23-21(27)17-9-11-26(12-10-17)22-24-16(2)19-7-3-4-8-20(19)25-22/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: RZMFESCFNBMODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[1-methyl-2-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.367706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1337323
• LogD (pH = 7.4): 4.1751423
• Log P: 4.1756973
• 摩尔折射率: 113.6541 cm^3
• 极化性: 44.247414 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5