ethyl 4-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 379529
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCCC1=CCCCC1)OC
• InChI: InChI=1S/C27H38N4O4/c1-4-35-27(32)31-14-12-30(13-15-31)26-22(19-28-11-10-20-8-6-5-7-9-20)16-21-17-24(33-2)25(34-3)18-23(21)29-26/h8,16-18,28H,4-7,9-15,19H2,1-3H3
• InChIKey: NQFFFTFLLIFGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-6,7-dimethoxy-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0225711
• LogD (pH = 7.4): 2.2929404
• Log P: 4.20184
• 摩尔折射率: 138.8623 cm^3
• 极化性: 54.29868 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.43
• LOG S: -6.6
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6