4-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 840007
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(c2c3c(ncc2)cccc3)ncc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1n1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-4-11-24(12-5-1)19-14-26-15-20(19)25-13-10-23-21(25)17-8-9-22-18-7-3-2-6-16(17)18/h2-3,6-10,13,19-20H,1,4-5,11-12,14-15H2/t19-,20-/m0/s1
• InChIKey: AJJLGIONOFJIEO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 4-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]imidazol-2-yl}quinoline
• 别名: 4-{1-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41484532
• LogD (pH = 7.4): 1.5216782
• Log P: 3.0309212
• 摩尔折射率: 111.5084 cm^3
• 极化性: 41.33021 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.64
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3