methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate

• ChemBase编号: 541266
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-16-20-5-3-4-6-21(20)27-24(26-16)28-13-11-18(12-14-28)22(29)25-15-17-7-9-19(10-8-17)23(30)31-2/h3-10,18H,11-15H2,1-2H3,(H,25,29)
• InChIKey: WIDQLRSGQSBHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate
• 别名: methyl 4-[({[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.064381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.519092
• LogD (pH = 7.4): 3.5605018
• Log P: 3.5610569
• 摩尔折射率: 119.5053 cm^3
• 极化性: 46.32758 Å^3
• 极化表面积: 84.42 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: 3.27
• LOG S: -6.42
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5