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

• ChemBase编号: 372398
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: C1(CN(C(=O)CCNC(=O)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCNC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-3-27-19(26)20(13-16-6-4-7-17(21)12-16)9-5-11-23(14-20)18(25)8-10-22-15(2)24/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: MPQAUJAIYMYEQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.018945
• LogD (pH = 7.4): 2.018945
• Log P: 2.018945
• 摩尔折射率: 103.5096 cm^3
• 极化性: 40.47344 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: 3.2
• LOG S: -3.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6