1-[2-(4-chlorophenyl)ethyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 690668
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)CCC(C(=O)N(CCC(O)(C)C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)CCC(O)(C)C
• InChI: InChI=1S/C20H29ClN2O3/c1-20(2,26)11-13-22(3)19(25)16-6-9-18(24)23(14-16)12-10-15-4-7-17(21)8-5-15/h4-5,7-8,16,26H,6,9-14H2,1-3H3
• InChIKey: LVFYTNUOAQYNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(3-hydroxy-3-methylbutyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.354323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7918849
• LogD (pH = 7.4): 1.7918854
• Log P: 1.7918854
• 摩尔折射率: 103.8442 cm^3
• 极化性: 40.29733 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7