ethyl 1-(5,8-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 498820
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(nc2c(cc1CNCC(C)C)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCC(C)C)OC
• InChI: InChI=1S/C24H35N3O4/c1-6-31-24(28)17-9-11-27(12-10-17)23-18(15-25-14-16(2)3)13-19-20(29-4)7-8-21(30-5)22(19)26-23/h7-8,13,16-17,25H,6,9-12,14-15H2,1-5H3
• InChIKey: VKXFOFOITNMIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5,8-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5,8-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-[(isobutylamino)methyl]-5,8-dimethoxy-2-quinolinyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7297773
• LogD (pH = 7.4): 1.8597829
• Log P: 3.896524
• 摩尔折射率: 122.5396 cm^3
• 极化性: 48.616558 Å^3
• 极化表面积: 72.92 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: 5.12
• LOG S: -5.52
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5