6-methyl-2-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 625309
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12c(nc(cc1O)CN1CCC(CCn3c(ncc3)C)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-3-4-21-20(13-16)22(27)14-19(24-21)15-25-9-5-18(6-10-25)7-11-26-12-8-23-17(26)2/h3-4,8,12-14,18H,5-7,9-11,15H2,1-2H3,(H,24,27)
• InChIKey: FQVKMIRAYPVCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.278169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14965113
• LogD (pH = 7.4): 2.573256
• Log P: 3.2289941
• 摩尔折射率: 108.3311 cm^3
• 极化性: 42.961742 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5