3-{[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 543524
• 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)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)OCc1cccnc1)n1cccn1
• InChI: InChI=1S/C21H23FN4O/c22-19-4-5-21(26-10-2-9-24-26)18(13-19)15-25-11-6-20(7-12-25)27-16-17-3-1-8-23-14-17/h1-5,8-10,13-14,20H,6-7,11-12,15-16H2
• InChIKey: AMDURQUENFDDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-[({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-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): -0.099546015
• LogD (pH = 7.4): 1.727921
• Log P: 2.6111498
• 摩尔折射率: 104.11 cm^3
• 极化性: 40.121258 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: 2.44
• LOG S: -1.65
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6