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

• ChemBase编号: 519488
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20FN5/c20-17-12-22-7-5-18(17)24-9-2-4-16(14-24)19-23-8-10-25(19)13-15-3-1-6-21-11-15/h1,3,5-8,10-12,16H,2,4,9,13-14H2
• InChIKey: NOFHIAROIFPHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{3-[1-(3-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): 0.40504736
• LogD (pH = 7.4): 2.0257099
• Log P: 2.1670003
• 摩尔折射率: 94.9362 cm^3
• 极化性: 35.491966 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: 1.58
• LOG S: -1.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4