1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 332388
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCc1cscc1
• InChI: InChI=1S/C20H22N4OS/c1-14-17-4-2-3-5-18(17)23-20(22-14)24-9-6-16(7-10-24)19(25)21-12-15-8-11-26-13-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,21,25)
• InChIKey: BXGIJLSFMCIFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.296057
• LogD (pH = 7.4): 3.3374667
• Log P: 3.3380218
• 摩尔折射率: 104.5858 cm^3
• 极化性: 40.558266 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4