4-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 555888
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1(c(ncc1)c1ccncc1)CC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C20H20FN3O/c21-18-3-1-2-17(14-18)20(6-12-25-13-7-20)15-24-11-10-23-19(24)16-4-8-22-9-5-16/h1-5,8-11,14H,6-7,12-13,15H2
• InChIKey: PPHTZHHVMZHYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 4-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}imidazol-2-yl)pyridine
• 别名: 4-(1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3876958
• LogD (pH = 7.4): 2.9432726
• Log P: 2.9618433
• 摩尔折射率: 104.8572 cm^3
• 极化性: 36.605442 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.77
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4