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

• ChemBase编号: 700022
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20FN5/c20-17-3-4-18(23-12-17)24-10-1-2-16(14-24)19-22-9-11-25(19)13-15-5-7-21-8-6-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: FAQVRJPWTUOFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-fluoro-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-fluoro-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.568434
• LogD (pH = 7.4): 2.6520598
• Log P: 2.761458
• 摩尔折射率: 95.2497 cm^3
• 极化性: 35.49398 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: 1.38
• LOG S: -1.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4