1-[(2-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 729887
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cnccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-3-2-6-17(19)14-24-15-18(8-9-20(24)25)21(26)23-12-10-16-5-4-11-22-13-16/h2-7,11,13,18H,8-10,12,14-15H2,1H3,(H,23,26)
• InChIKey: HSGUHRKNVWVIHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.155393
• LogD (pH = 7.4): 1.244979
• Log P: 1.2462846
• 摩尔折射率: 102.8469 cm^3
• 极化性: 39.80111 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: 1.03
• LOG S: -3.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6