2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-8-ol

• ChemBase编号: 533172
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2nc3c(O)cccc3cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H23N5O/c1-23-13-20-22-18(23)11-14-7-9-24(10-8-14)12-16-6-5-15-3-2-4-17(25)19(15)21-16/h2-6,13-14,25H,7-12H2,1H3
• InChIKey: XILPEDJGTMZREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-8-ol
• IUPAC传统名: 2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-8-ol
• 别名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.327749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63554054
• LogD (pH = 7.4): 1.07355
• Log P: 1.3831291
• 摩尔折射率: 98.8604 cm^3
• 极化性: 38.456524 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: 1.44
• LOG S: -1.3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4