ethyl 1-({2-oxo-1-[2-(piperidin-1-yl)ethyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-3-carboxylate

• ChemBase编号: 731319
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCN1CCCCC1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cc2cc3CCCc3cc2n(c1=O)CCN1CCCCC1
• InChI: InChI=1S/C28H39N3O3/c1-2-34-28(33)23-10-7-13-30(19-23)20-25-17-24-16-21-8-6-9-22(21)18-26(24)31(27(25)32)15-14-29-11-4-3-5-12-29/h16-18,23H,2-15,19-20H2,1H3
• InChIKey: RGDULXORSRNKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({2-oxo-1-[2-(piperidin-1-yl)ethyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-({2-oxo-1-[2-(piperidin-1-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-({2-oxo-1-[2-(1-piperidinyl)ethyl]-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl}methyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.436283
• LogD (pH = 7.4): 2.1059237
• Log P: 3.8931506
• 摩尔折射率: 137.0416 cm^3
• 极化性: 52.615875 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.35
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6