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

• ChemBase编号: 708418
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc2c(cc1CNC1CCCC1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNC1CCCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-3-29-23(28)27-12-10-26(11-13-27)22-19(16-24-20-6-4-5-7-20)15-18-14-17(2)8-9-21(18)25-22/h8-9,14-15,20,24H,3-7,10-13,16H2,1-2H3
• InChIKey: WWKXXKXCVBSKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1281447
• LogD (pH = 7.4): 2.263004
• Log P: 4.309987
• 摩尔折射率: 116.1173 cm^3
• 极化性: 45.755684 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4