3-ethoxy-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 360709
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCOCC)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-25-11-9-18(24)23-10-3-4-15(13-23)19-17(12-21-22-19)14-5-7-16(20)8-6-14/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,21,22)
• InChIKey: BQHZFUHDCLINRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0856013
• LogD (pH = 7.4): 2.0856667
• Log P: 2.0856676
• 摩尔折射率: 95.842 cm^3
• 极化性: 37.319454 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6