ethyl 1-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 328230
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C28H41N3O4/c1-3-35-27(34)23-5-4-16-31(20-23)24-12-17-30(18-13-24)26(33)11-15-28(14-10-25(32)29-28)19-22-8-6-21(2)7-9-22/h6-9,23-24H,3-5,10-20H2,1-2H3,(H,29,32)
• InChIKey: ZKEIMCJVOHTTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1'-{3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.3944435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8819807
• LogD (pH = 7.4): 0.6978224
• Log P: 2.3330753
• 摩尔折射率: 136.5778 cm^3
• 极化性: 53.290634 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7