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

• ChemBase编号: 520756
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNC1CCCCCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-3-31-25(30)29-14-12-28(13-15-29)24-21(18-26-22-8-6-4-5-7-9-22)17-20-16-19(2)10-11-23(20)27-24/h10-11,16-17,22,26H,3-9,12-15,18H2,1-2H3
• InChIKey: DZXBQGQPTIWAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(cycloheptylamino)methyl]-6-methylquinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(cycloheptylamino)methyl]-6-methylquinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{3-[(cycloheptylamino)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): 1.9931822
• LogD (pH = 7.4): 2.9897256
• Log P: 5.1991243
• 摩尔折射率: 125.3193 cm^3
• 极化性: 49.444893 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -6.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4