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

• ChemBase编号: 761795
• 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)N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-16-19-10-6-7-11-20(19)26-24(25-16)28-14-12-18(13-15-28)22(29)27-21(23(30)31-2)17-8-4-3-5-9-17/h3-11,18,21H,12-15H2,1-2H3,(H,27,29)/t21-/m0/s1
• InChIKey: BKCOJISUDIYJHG-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.903498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3514485
• LogD (pH = 7.4): 3.3928463
• Log P: 3.3934135
• 摩尔折射率: 118.079 cm^3
• 极化性: 46.356476 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: -6.48
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5