N-ethyl-3-(4-phenoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 534900
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)NCC)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-22-21(25)23-14-6-7-17(15-23)20(24)16-10-12-19(13-11-16)26-18-8-4-3-5-9-18/h3-5,8-13,17H,2,6-7,14-15H2,1H3,(H,22,25)
• InChIKey: WCTSNJAHWCRUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-phenoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-(4-phenoxybenzoyl)piperidine-1-carboxamide
• 别名: N-ethyl-3-(4-phenoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.883466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1475465
• LogD (pH = 7.4): 3.1475465
• Log P: 3.1475465
• 摩尔折射率: 100.8671 cm^3
• 极化性: 38.894535 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4