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

• ChemBase编号: 529894
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(nc2c(cc1CNCC1CCCCC1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCC1CCCCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-3-31-25(30)29-13-11-28(12-14-29)24-22(18-26-17-20-7-5-4-6-8-20)16-21-15-19(2)9-10-23(21)27-24/h9-10,15-16,20,26H,3-8,11-14,17-18H2,1-2H3
• InChIKey: IWNUDMSERIZGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(cyclohexylmethyl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(cyclohexylmethyl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(cyclohexylmethyl)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): 1.8728368
• LogD (pH = 7.4): 2.931697
• Log P: 5.069568
• 摩尔折射率: 125.4491 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: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.65
• LOG S: -6.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5