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

• ChemBase编号: 703751
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20FN5/c20-17-12-21-8-6-18(17)24-10-3-4-15(13-24)19-23-9-11-25(19)14-16-5-1-2-7-22-16/h1-2,5-9,11-12,15H,3-4,10,13-14H2
• InChIKey: CSTWZQPFQROEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.71

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5581057
• LogD (pH = 7.4): 2.1106615
• Log P: 2.2484722
• 摩尔折射率: 94.414 cm^3
• 极化性: 35.492832 Å^3
• 极化表面积: 46.84 Å^2