1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 584470
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(Cc2cscc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C22H26N4OS/c1-15-6-7-19-16(2)23-22(24-20(19)11-15)26-9-4-5-18(13-26)21(27)25(3)12-17-8-10-28-14-17/h6-8,10-11,14,18H,4-5,9,12-13H2,1-3H3
• InChIKey: OGKPMUWDQREPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-methyl-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.068644
• LogD (pH = 7.4): 4.228542
• Log P: 4.2310266
• 摩尔折射率: 114.3697 cm^3
• 极化性: 44.163944 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 4.4
• LOG S: -6.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4