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

• ChemBase编号: 440862
• 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)N1CCC(C(=O)NCc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)C)cc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-16-5-6-22-17(2)27-25(28-23(22)11-16)29-9-7-19(8-10-29)24(30)26-15-18-12-20(31-3)14-21(13-18)32-4/h5-6,11-14,19H,7-10,15H2,1-4H3,(H,26,30)
• InChIKey: BQJKSXBMNJKNDC-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-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.111973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.590984
• LogD (pH = 7.4): 3.7531314
• Log P: 3.7556586
• 摩尔折射率: 125.4476 cm^3
• 极化性: 48.70815 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: 3.8
• LOG S: -6.29
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4