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

• ChemBase编号: 523709
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H24FN3O2/c1-23-12-13-4-3-7-22(10-13)11-15-9-20-21-18(15)14-5-6-17(24-2)16(19)8-14/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,20,21)
• InChIKey: YRDQJASKMDSPMD-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}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.471818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51350725
• LogD (pH = 7.4): 1.0676286
• Log P: 2.7002766
• 摩尔折射率: 92.9266 cm^3
• 极化性: 36.467422 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.23
• LOG S: -3.18
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4