ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methyl-2-oxopentanoyl)piperidine-4-carboxylate

• ChemBase编号: 698048
• 分子式: C21H28ClNO4
• 平均质量: 393.90432
• 单一同位素质量: 393.17068606
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C(=O)C(CC)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(=O)C(CC)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClNO4/c1-4-15(3)18(24)19(25)23-12-10-21(11-13-23,20(26)27-5-2)14-16-6-8-17(22)9-7-16/h6-9,15H,4-5,10-14H2,1-3H3
• InChIKey: KFGKAOYBIGYILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methyl-2-oxopentanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methyl-2-oxopentanoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(3-methyl-2-oxopentanoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7086186
• LogD (pH = 7.4): 4.7086186
• Log P: 4.7086186
• 摩尔折射率: 105.3091 cm^3
• 极化性: 41.157253 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 3.9
• LOG S: -3.81
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5