2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 598863
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(nc(cc1O)CN1CCC(C(c3ncccc3)O)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N3O2/c1-15-5-6-19-18(12-15)21(26)13-17(24-19)14-25-10-7-16(8-11-25)22(27)20-4-2-3-9-23-20/h2-6,9,12-13,16,22,27H,7-8,10-11,14H2,1H3,(H,24,26)
• InChIKey: HUNFDWFIKCSSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.249141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.328482
• LogD (pH = 7.4): 2.7681723
• Log P: 2.9425144
• 摩尔折射率: 105.243 cm^3
• 极化性: 42.33305 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 2.45
• LOG S: -1.63
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4