3-fluoro-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 539694
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1(c(ncc1)C1CCN(c2c(F)cncc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20FN5/c20-17-13-22-8-3-18(17)24-10-4-16(5-11-24)19-23-9-12-25(19)14-15-1-6-21-7-2-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2
• InChIKey: UQDAMOZMZIQURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11560802
• LogD (pH = 7.4): 1.8428702
• Log P: 2.011093
• 摩尔折射率: 95.0902 cm^3
• 极化性: 35.490765 Å^3
• 极化表面积: 46.84 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: 1.55
• LOG S: -1.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4