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

• ChemBase编号: 824203
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N4O/c1-15-3-4-20-19(11-15)21(26)12-18(23-20)14-24-8-5-17(6-9-24)13-25-10-7-22-16(25)2/h3-4,7,10-12,17H,5-6,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: AEEBCSJLFWFGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.277457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024949323
• LogD (pH = 7.4): 2.2609072
• Log P: 2.8623793
• 摩尔折射率: 103.6531 cm^3
• 极化性: 41.115948 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.19
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4