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

• ChemBase编号: 506830
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN5O2/c1-24-17(11-26)22-23-19(24)12-5-7-25(8-6-12)10-13-9-16(27)14-3-2-4-15(20)18(14)21-13/h2-4,9,12,26H,5-8,10-11H2,1H3,(H,21,27)
• InChIKey: IWIJOHGBBDMRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.905837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16250224
• LogD (pH = 7.4): 1.2279104
• Log P: 1.2975864
• 摩尔折射率: 105.233 cm^3
• 极化性: 40.954582 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: 1.45
• LOG S: -2.26
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4