1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 353878
• 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)OC)N1CC(C(=O)NCc2cc(ccc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-16-6-4-7-18(12-16)14-25-23(29)19-8-5-11-28(15-19)24-26-17(2)21-10-9-20(30-3)13-22(21)27-24/h4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1-3H3,(H,25,29)
• InChIKey: RLWVHISALAREGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(3-methylbenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.251138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8884537
• LogD (pH = 7.4): 4.0664067
• Log P: 4.069237
• 摩尔折射率: 118.8304 cm^3
• 极化性: 46.201244 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 4.96
• LOG S: -6.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4