5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 383618
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: c1(c(nn(c1)C)C)CN1CCC(c2cc3cc(oc3cc2)C(=O)NCCc2c(F)cccc2)(CC1)O
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C28H31FN4O3/c1-19-22(17-32(2)31-19)18-33-13-10-28(35,11-14-33)23-7-8-25-21(15-23)16-26(36-25)27(34)30-12-9-20-5-3-4-6-24(20)29/h3-8,15-17,35H,9-14,18H2,1-2H3,(H,30,34)
• InChIKey: JATFDCIEVQLJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-hydroxypiperidin-4-yl}-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-4-piperidinyl}-N-[2-(2-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12678638
• LogD (pH = 7.4): 1.9009627
• Log P: 2.7494514
• 摩尔折射率: 148.5998 cm^3
• 极化性: 52.856544 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -6.91
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7