6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 320729
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O3/c28-20-10-9-17(14-27(20)15-18-8-4-5-12-23-18)22(29)24-13-11-19-25-21(26-30-19)16-6-2-1-3-7-16/h1-8,12,17H,9-11,13-15H2,(H,24,29)
• InChIKey: ZQZWGILGDWPDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.132939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8381867
• LogD (pH = 7.4): 1.8557473
• Log P: 1.8559762
• 摩尔折射率: 121.1601 cm^3
• 极化性: 42.682037 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.66
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7