3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methoxyphenyl)methyl]piperidine

• ChemBase编号: 571755
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(C2CN(Cc3ccc(cc3)OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-27-20-9-7-16(8-10-20)14-26-11-3-5-18(15-26)22-21(13-24-25-22)17-4-2-6-19(23)12-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3,(H,24,25)
• InChIKey: ZYGDKXLRUGCIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
• 别名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methoxybenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.291174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71651304
• LogD (pH = 7.4): 2.2056353
• Log P: 4.005876
• 摩尔折射率: 106.7452 cm^3
• 极化性: 41.62284 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4