3-[2-(2-fluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 374602
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1([nH]nc(c1)C)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H24FN3/c1-14-11-17(21-20-14)13-22-10-4-5-15(12-22)8-9-16-6-2-3-7-18(16)19/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: JRGIEGGZGXBBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.609173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94110006
• LogD (pH = 7.4): 2.7135587
• Log P: 3.65118
• 摩尔折射率: 88.8841 cm^3
• 极化性: 33.592472 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.51
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5