1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 382319
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(ncnn1CC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C16H23N5O/c1-3-21-15(18-12-19-21)11-20-8-6-16(22,7-9-20)14-5-4-13(2)10-17-14/h4-5,10,12,22H,3,6-9,11H2,1-2H3
• InChIKey: YCPZMBYGEWWSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1856701
• LogD (pH = 7.4): 0.6962415
• Log P: 0.7338581
• 摩尔折射率: 97.4926 cm^3
• 极化性: 32.77946 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.38
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4