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

• ChemBase编号: 468660
• 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(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20FN5/c20-17-12-22-8-5-18(17)24-10-1-2-16(14-24)19-23-9-11-25(19)13-15-3-6-21-7-4-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: HDOBVIGALMCPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{3-[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): 0.30321696
• LogD (pH = 7.4): 2.0231724
• Log P: 2.1670003
• 摩尔折射率: 94.9362 cm^3
• 极化性: 35.49036 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