2-{[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 823144
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)OCc1ccccn1)n1cccn1
• InChI: InChI=1S/C21H23FN4O/c22-18-7-8-21(26-12-4-10-24-26)17(13-18)14-25-11-3-6-20(15-25)27-16-19-5-1-2-9-23-19/h1-2,4-5,7-10,12-13,20H,3,6,11,14-16H2
• InChIKey: KTUFKBCUTDXILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7209828
• LogD (pH = 7.4): 2.4845068
• Log P: 3.1500247
• 摩尔折射率: 103.367 cm^3
• 极化性: 40.122387 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.63
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6