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

• ChemBase编号: 788021
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN(C(C)C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O/c1-14(2)24(3)13-19(26)25-9-7-15(8-10-25)20-18(12-22-23-20)16-5-4-6-17(21)11-16/h4-6,11-12,14-15H,7-10,13H2,1-3H3,(H,22,23)
• InChIKey: GENZHPGCCDPVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-[isopropyl(methyl)amino]ethanone
• 别名: (2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)isopropyl(methyl)amine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22926603
• LogD (pH = 7.4): 1.5399966
• Log P: 2.289293
• 摩尔折射率: 102.6358 cm^3
• 极化性: 39.99596 Å^3
• 极化表面积: 52.23 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: 3.22
• LOG S: -4.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5