ethyl 4-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 678726
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3nc4c(cc(cc4)OCC)cc3)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C24H34N4O3/c1-3-30-22-9-10-23-19(16-22)7-8-20(25-23)17-26-11-5-6-21(18-26)27-12-14-28(15-13-27)24(29)31-4-2/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3
• InChIKey: JAXBGFKKORKKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-ethoxy-2-quinolinyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27458775
• LogD (pH = 7.4): 2.062349
• Log P: 2.8872278
• 摩尔折射率: 121.1354 cm^3
• 极化性: 48.738987 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3