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

• ChemBase编号: 333488
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OC)CCCC1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(CN2CCCCC2C(=O)OC)nc2c1cccc2C
• InChI: InChI=1S/C24H33N5O4/c1-4-33-24(31)28-14-12-27(13-15-28)22-18-9-7-8-17(2)21(18)25-20(26-22)16-29-11-6-5-10-19(29)23(30)32-3/h7-9,19H,4-6,10-16H2,1-3H3
• InChIKey: AUMVYQVOADFNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[2-(methoxycarbonyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[2-(methoxycarbonyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(2-{[2-(methoxycarbonyl)-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): 3.787877
• LogD (pH = 7.4): 3.8385653
• Log P: 3.8392508
• 摩尔折射率: 126.0717 cm^3
• 极化性: 49.310364 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.76
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4