1-[2-(4-chlorophenyl)ethyl]-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 347759
• 分子式: C21H27ClN4O4
• 平均质量: 434.91648
• 单一同位素质量: 434.17208304
• SMILES: n1c(onc1CCOC)CN(C(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN4O4/c1-25(14-19-23-18(24-30-19)10-12-29-2)21(28)16-5-8-20(27)26(13-16)11-9-15-3-6-17(22)7-4-15/h3-4,6-7,16H,5,8-14H2,1-2H3
• InChIKey: BUNNHXNDAQXKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9317979
• LogD (pH = 7.4): 1.931798
• Log P: 1.931798
• 摩尔折射率: 113.9624 cm^3
• 极化性: 43.230797 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.52
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8