1-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 429760
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-27-20-9-5-6-17(14-20)15-24-16-18(10-11-21(24)25)22(26)23-12-13-28-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: PFNRDMMMDQIZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0948722
• LogD (pH = 7.4): 2.0948722
• Log P: 2.0948722
• 摩尔折射率: 106.1884 cm^3
• 极化性: 41.37915 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.66
• LOG S: -3.37
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7