1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 333607
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN(C2)c2nc(C)c3c(n2)cc(cc3)C)cc(c1OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-16-8-9-20-17(2)28-26(29-21(20)11-16)30-10-6-7-19(15-30)25(31)27-14-18-12-22(32-3)24(34-5)23(13-18)33-4/h8-9,11-13,19H,6-7,10,14-15H2,1-5H3,(H,27,31)
• InChIKey: JIMAKDBRVLUILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3,4,5-trimethoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.011937
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5915117
• LogD (pH = 7.4): 3.7514098
• Log P: 3.7538948
• 摩尔折射率: 131.7568 cm^3
• 极化性: 51.226086 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.0
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4