2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 365761
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H25N5O2/c1-13-3-4-17-16(9-13)18(27)10-15(21-17)11-25-7-5-14(6-8-25)20-23-22-19(12-26)24(20)2/h3-4,9-10,14,26H,5-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: GHVFWYVWBAFKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.252311
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5237402
• LogD (pH = 7.4): 0.97690916
• Log P: 1.2069632
• 摩尔折射率: 105.4694 cm^3
• 极化性: 40.821068 Å^3
• 极化表面积: 87.3 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.2
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4