1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 328114
• 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(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4OS/c1-15(13-17-9-12-28-14-17)23-21(27)18-7-10-26(11-8-18)22-24-16(2)19-5-3-4-6-20(19)25-22/h3-6,9,12,14-15,18H,7-8,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: HABPVRBEWSRMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.377101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.001293
• LogD (pH = 7.4): 4.042703
• Log P: 4.043258
• 摩尔折射率: 113.7596 cm^3
• 极化性: 44.245872 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: -6.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5