methyl 3-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate

• ChemBase编号: 358759
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-13-15-5-3-4-6-16(15)22-19(21-13)23-11-8-14(9-12-23)18(25)20-10-7-17(24)26-2/h3-6,14H,7-12H2,1-2H3,(H,20,25)
• InChIKey: OGXDVAIMQSWCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate
• 别名: methyl N-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.355409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.652032
• LogD (pH = 7.4): 1.6934417
• Log P: 1.6939968
• 摩尔折射率: 98.4205 cm^3
• 极化性: 38.609047 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: 1.84
• LOG S: -4.84
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5