N-[2-(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase编号: 634728
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C26H31FN4O/c1-19-5-3-8-25(15-19)31-18-23(26(29-31)22-6-4-7-24(27)16-22)17-30-13-10-21(11-14-30)9-12-28-20(2)32/h3-8,15-16,18,21H,9-14,17H2,1-2H3,(H,28,32)
• InChIKey: XPXXXXOUXIPBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.79
• 极化表面积: 50.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.988942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.333454
• LogD (pH = 7.4): 2.9148715
• Log P: 4.5469003
• 摩尔折射率: 127.3058 cm^3
• 极化性: 50.21075 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7