1-[2-(4-chlorophenyl)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 829096
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCc1ccc(o1)C
• InChI: InChI=1S/C21H25ClN2O3/c1-15-2-8-19(27-15)10-12-23-21(26)17-5-9-20(25)24(14-17)13-11-16-3-6-18(22)7-4-16/h2-4,6-8,17H,5,9-14H2,1H3,(H,23,26)
• InChIKey: XIARPYNJRJBGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.046711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5454404
• LogD (pH = 7.4): 2.5454407
• Log P: 2.5454407
• 摩尔折射率: 105.7514 cm^3
• 极化性: 40.538105 Å^3
• 极化表面积: 62.55 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: 3.37
• LOG S: -4.95
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7