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

• ChemBase编号: 817561
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCCC1CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C26H31FN4O2/c1-19(32)28-14-13-21-8-6-7-15-30(21)17-20-18-31(22-9-4-3-5-10-22)29-26(20)24-12-11-23(33-2)16-25(24)27/h3-5,9-12,16,18,21H,6-8,13-15,17H2,1-2H3,(H,28,32)
• InChIKey: AKWQHKRSABAQHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0678855
• LogD (pH = 7.4): 2.8024478
• Log P: 4.0105233
• 摩尔折射率: 128.4774 cm^3
• 极化性: 50.950794 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7