1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 493923
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C20H24FN5O/c1-25-10-8-22-20(25)17-5-3-4-9-26(17)13-15-12-23-24-19(15)14-6-7-18(27-2)16(21)11-14/h6-8,10-12,17H,3-5,9,13H2,1-2H3,(H,23,24)
• InChIKey: SJNIXDYJADOEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.471589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6225127
• LogD (pH = 7.4): 3.002992
• Log P: 3.202101
• 摩尔折射率: 103.4103 cm^3
• 极化性: 40.259537 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4