6-oxo-N-(2-phenoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 412929
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCOc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19-10-9-16(14-23(19)15-17-6-4-5-11-21-17)20(25)22-12-13-26-18-7-2-1-3-8-18/h1-8,11,16H,9-10,12-15H2,(H,22,25)
• InChIKey: FJLPEASQACSAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(2-phenoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(2-phenoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-(2-phenoxyethyl)-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.262807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0986567
• LogD (pH = 7.4): 1.1161155
• Log P: 1.116343
• 摩尔折射率: 97.0461 cm^3
• 极化性: 37.964912 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7