methyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate

• ChemBase编号: 680933
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)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)cc(cc2)C
• InChI: InChI=1S/C25H28N4O3/c1-16-9-10-20-17(2)26-25(27-21(20)15-16)29-13-11-19(12-14-29)23(30)28-22(24(31)32-3)18-7-5-4-6-8-18/h4-10,15,19,22H,11-14H2,1-3H3,(H,28,30)/t22-/m0/s1
• InChIKey: VVTZILKKFXWNIY-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.904538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.74216
• LogD (pH = 7.4): 3.9042954
• Log P: 3.9068348
• 摩尔折射率: 123.1202 cm^3
• 极化性: 48.119083 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: 3.77
• LOG S: -7.06
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5