1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 512954
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ncccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-8-5-17(6-9-20)12-15-25-16-18(7-10-21(25)26)22(27)24-14-11-19-4-2-3-13-23-19/h2-6,8-9,13,18H,7,10-12,14-16H2,1H3,(H,24,27)
• InChIKey: HWPHVDJXHPTROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5207719
• LogD (pH = 7.4): 1.5641844
• Log P: 1.5647693
• 摩尔折射率: 107.0241 cm^3
• 极化性: 41.6436 Å^3
• 极化表面积: 71.53 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: 1.66
• LOG S: -3.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7