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

• ChemBase编号: 337708
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(Cc2cc(OC)ccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C25H30N4O2/c1-17-10-11-22-18(2)26-25(27-23(22)13-17)29-12-6-8-20(16-29)24(30)28(3)15-19-7-5-9-21(14-19)31-4/h5,7,9-11,13-14,20H,6,8,12,15-16H2,1-4H3
• InChIKey: XLVLUDGYOQFKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.130531
• LogD (pH = 7.4): 4.2904286
• Log P: 4.2929134
• 摩尔折射率: 123.7271 cm^3
• 极化性: 48.04553 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4