2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 666906
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C21H25N5O2/c1-16-23-9-12-25(16)11-8-19-7-2-3-10-26(19)21(27)24-18-6-4-5-17(13-18)20-14-22-15-28-20/h4-6,9,12-15,19H,2-3,7-8,10-11H2,1H3,(H,24,27)
• InChIKey: REIJAFOATSIALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.143718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8210895
• LogD (pH = 7.4): 1.5890201
• Log P: 1.8339652
• 摩尔折射率: 108.173 cm^3
• 极化性: 41.76737 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.22
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5