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

• ChemBase编号: 354480
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN(C2)c2nc(C)c3c(n2)cc(cc3)C)cc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-16-7-8-22-17(2)27-25(28-23(22)10-16)29-9-5-6-19(15-29)24(30)26-14-18-11-20(31-3)13-21(12-18)32-4/h7-8,10-13,19H,5-6,9,14-15H2,1-4H3,(H,26,30)
• InChIKey: BQKQESVJNTVUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7491832
• LogD (pH = 7.4): 3.9090812
• Log P: 3.911566
• 摩尔折射率: 125.2936 cm^3
• 极化性: 48.708145 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.14
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4