1-{2-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 436734
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nn1CCc1ccccc1)c1ccncc1)C1N(C(=O)C)CCCC1
• Canonical SMILES: CC(=O)N1CCCCC1c1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-17(28)26-15-6-5-9-20(26)22-24-21(19-10-13-23-14-11-19)25-27(22)16-12-18-7-3-2-4-8-18/h2-4,7-8,10-11,13-14,20H,5-6,9,12,15-16H2,1H3
• InChIKey: MJQIDDIUSLVDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(2-phenylethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 4-[5-(1-acetylpiperidin-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1752033
• LogD (pH = 7.4): 3.176323
• Log P: 3.1763372
• 摩尔折射率: 130.7855 cm^3
• 极化性: 42.123985 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5