ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate

• ChemBase编号: 462631
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(CN(C(=O)Nc2cc(C(=O)C)ccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-3-30-22(28)24(16-19-9-5-4-6-10-19)13-8-14-26(17-24)23(29)25-21-12-7-11-20(15-21)18(2)27/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: IFWKFSVKDBLITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-benzylpiperidine-3-carboxylate
• 别名: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-3-benzyl-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.116693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7485173
• LogD (pH = 7.4): 3.7485166
• Log P: 3.7485173
• 摩尔折射率: 116.7365 cm^3
• 极化性: 44.441006 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.29
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5