1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 607194
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)COCCOC)CCC1
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c1-25-9-10-26-13-18(24)23-8-2-3-15(12-23)19-17(11-21-22-19)14-4-6-16(20)7-5-14/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,21,22)
• InChIKey: HIDNCDPSGYMLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methoxyethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4448051
• LogD (pH = 7.4): 1.4448705
• Log P: 1.4448713
• 摩尔折射率: 97.4375 cm^3
• 极化性: 38.026173 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7