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

• ChemBase编号: 395422
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H28N4O2/c1-16-7-8-21-17(2)26-24(27-22(21)13-16)28-11-9-19(10-12-28)23(29)25-15-18-5-4-6-20(14-18)30-3/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,25,29)
• InChIKey: HEDYVECULDGPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.240592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7486553
• LogD (pH = 7.4): 3.9108026
• Log P: 3.9133298
• 摩尔折射率: 118.9844 cm^3
• 极化性: 46.201035 Å^3
• 极化表面积: 67.35 Å^2