1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 387345
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-30-19-7-8-20(21(24)13-19)22-17(14-27-11-9-16(10-12-27)23(25)29)15-28(26-22)18-5-3-2-4-6-18/h2-8,13,15-16H,9-12,14H2,1H3,(H2,25,29)
• InChIKey: LPCGJAFZGBKXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.831578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52244335
• LogD (pH = 7.4): 2.2906966
• Log P: 3.2847354
• 摩尔折射率: 114.6103 cm^3
• 极化性: 45.420067 Å^3
• 极化表面积: 73.38 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5