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

• ChemBase编号: 589866
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(nc2c(cc1CNCc1cc(F)ccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCc1cccc(c1)F)C
• InChI: InChI=1S/C25H29FN4O2/c1-3-32-25(31)30-11-9-29(10-12-30)24-21(15-20-13-18(2)7-8-23(20)28-24)17-27-16-19-5-4-6-22(26)14-19/h4-8,13-15,27H,3,9-12,16-17H2,1-2H3
• InChIKey: GRJCRGPWDGTECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[(3-fluorophenyl)methyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[(3-fluorophenyl)methyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(3-fluorobenzyl)amino]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): 2.130618
• LogD (pH = 7.4): 3.8600137
• Log P: 4.82246
• 摩尔折射率: 124.5331 cm^3
• 极化性: 48.34706 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.68
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5