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

• ChemBase编号: 522380
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCC(C1)CNC(=O)C)c1ccccc1C
• InChI: InChI=1S/C26H31FN4O2/c1-18-7-4-5-9-24(18)31-17-22(16-30-12-6-8-20(15-30)14-28-19(2)32)26(29-31)21-10-11-25(33-3)23(27)13-21/h4-5,7,9-11,13,17,20H,6,8,12,14-16H2,1-3H3,(H,28,32)
• InChIKey: ACDCAWIJMBCQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0626637
• LogD (pH = 7.4): 2.777577
• Log P: 4.064171
• 摩尔折射率: 128.9922 cm^3
• 极化性: 50.866352 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6