1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 706952
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(ncnn1CC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(21-14-22-25)13-24-10-8-20(26,9-11-24)17-6-7-18-16(12-17)5-4-15(2)23-18/h4-7,12,14,26H,3,8-11,13H2,1-2H3
• InChIKey: DYJPSMFFLVWNBR-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-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08010129
• LogD (pH = 7.4): 1.2705337
• Log P: 1.3412837
• 摩尔折射率: 113.4931 cm^3
• 极化性: 40.296387 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: 0.98
• LOG S: -1.59
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4