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

• ChemBase编号: 616814
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-22-7-6-20-19(22)14-24-10-8-23(9-11-24)13-15-12-18(25)16-4-2-3-5-17(16)21-15/h2-7,12H,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: FEITVXZKRJCSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.025725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26818708
• LogD (pH = 7.4): 1.5278586
• Log P: 1.600169
• 摩尔折射率: 97.8219 cm^3
• 极化性: 39.10525 Å^3
• 极化表面积: 57.42 Å^2