ethyl 4-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 825398
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CCN(C(=O)OCC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2cc(OC)c(cc2n(c1=O)Cc1ccc(cc1)C)OC
• InChI: InChI=1S/C28H35N3O5/c1-5-36-28(33)30-12-10-23(11-13-30)29-17-22-14-21-15-25(34-3)26(35-4)16-24(21)31(27(22)32)18-20-8-6-19(2)7-9-20/h6-9,14-16,23,29H,5,10-13,17-18H2,1-4H3
• InChIKey: OZHGFCGVTAPCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxoquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({[6,7-dimethoxy-1-(4-methylbenzyl)-2-oxo-1,2-dihydro-3-quinolinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019654945
• LogD (pH = 7.4): 1.3897619
• Log P: 3.0540378
• 摩尔折射率: 139.6337 cm^3
• 极化性: 53.659298 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.13
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5