ethyl 4-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 511960
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3nc4c(OC)cccc4cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H32N4O3/c1-3-30-23(28)27-14-12-26(13-15-27)20-7-5-11-25(17-20)16-19-10-9-18-6-4-8-21(29-2)22(18)24-19/h4,6,8-10,20H,3,5,7,11-17H2,1-2H3
• InChIKey: SCADZCVAVYBUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(8-methoxy-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): 0.048528872
• LogD (pH = 7.4): 1.8254497
• Log P: 2.5304198
• 摩尔折射率: 116.3868 cm^3
• 极化性: 46.90201 Å^3
• 极化表面积: 58.14 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: 3.9
• LOG S: -2.83
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3