ethyl 4-(2-{[2-(ethoxycarbonyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 468402
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OCC)CCCC1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(CN2CCCCC2C(=O)OCC)nc2c1cccc2C
• InChI: InChI=1S/C25H35N5O4/c1-4-33-24(31)20-11-6-7-12-30(20)17-21-26-22-18(3)9-8-10-19(22)23(27-21)28-13-15-29(16-14-28)25(32)34-5-2/h8-10,20H,4-7,11-17H2,1-3H3
• InChIKey: WSFOXNXUFPVVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[2-(ethoxycarbonyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[2-(ethoxycarbonyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(2-{[2-(ethoxycarbonyl)-1-piperidinyl]methyl}-8-methyl-4-quinazolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.130838
• LogD (pH = 7.4): 4.188252
• Log P: 4.189035
• 摩尔折射率: 130.8203 cm^3
• 极化性: 51.149982 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.37
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4