1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 657611
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(Cc2sccc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C22H26N4O2S/c1-15-19-9-8-17(28-3)12-20(19)24-22(23-15)26-10-4-6-16(13-26)21(27)25(2)14-18-7-5-11-29-18/h5,7-9,11-12,16H,4,6,10,13-14H2,1-3H3
• InChIKey: LXWGAACDPLZHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.51159
• LogD (pH = 7.4): 3.6895428
• Log P: 3.6923735
• 摩尔折射率: 115.5758 cm^3
• 极化性: 44.916447 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4