ethyl 4-[(4-chlorophenyl)methyl]-1-(3-acetamidopropanoyl)piperidine-4-carboxylate

• ChemBase编号: 644404
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)CCNC(=O)C)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCNC(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-3-27-19(26)20(14-16-4-6-17(21)7-5-16)9-12-23(13-10-20)18(25)8-11-22-15(2)24/h4-7H,3,8-14H2,1-2H3,(H,22,24)
• InChIKey: BOJZLNQFRGDBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-acetamidopropanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-acetamidopropanoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(N-acetyl-beta-alanyl)-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.442596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8630375
• LogD (pH = 7.4): 1.8630376
• Log P: 1.8630376
• 摩尔折射率: 103.6636 cm^3
• 极化性: 40.47304 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6