1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 398872
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC(c2sccc2)CC)CCC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C23H28N4O2S/c1-4-19(21-8-6-12-30-21)25-22(28)16-7-5-11-27(14-16)23-24-15(2)18-10-9-17(29-3)13-20(18)26-23/h6,8-10,12-13,16,19H,4-5,7,11,14H2,1-3H3,(H,25,28)
• InChIKey: COFOPRKDXVHLAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.227011
• LogD (pH = 7.4): 4.404964
• Log P: 4.407795
• 摩尔折射率: 119.6219 cm^3
• 极化性: 46.757954 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4