ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate

• ChemBase编号: 336133
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(N2C(C(=O)OCC)CCCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C23H32N4O3/c1-4-30-22(28)21-7-5-6-12-27(21)17-10-13-26(14-11-17)23-24-16(2)19-9-8-18(29-3)15-20(19)25-23/h8-9,15,17,21H,4-7,10-14H2,1-3H3
• InChIKey: LYJBVCUEYINOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate
• 别名: ethyl 1'-(7-methoxy-4-methyl-2-quinazolinyl)-1,4'-bipiperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3303432
• LogD (pH = 7.4): 2.9998896
• Log P: 3.2554052
• 摩尔折射率: 117.1705 cm^3
• 极化性: 46.236492 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.62
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3