4-{4-phenyl-1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-5-yl}pyridine

• ChemBase编号: 591637
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1n1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-7-18(8-4-1)22-23(19-9-11-24-12-10-19)27(17-25-22)21-16-28-15-20(21)26-13-5-2-6-14-26/h1,3-4,7-12,17,20-21H,2,5-6,13-16H2/t20-,21-/m0/s1
• InChIKey: IYSSOPAQCDXBOL-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{5-phenyl-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]imidazol-4-yl}pyridine
• 别名: 4-{4-phenyl-1-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.099487744
• LogD (pH = 7.4): 1.6862448
• Log P: 3.2311258
• 摩尔折射率: 110.1065 cm^3
• 极化性: 45.485485 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 5.15
• LOG S: -5.32
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4