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

• ChemBase编号: 828414
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCCC1CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-20(31)27-15-14-23-10-6-7-16-29(23)18-22-19-30(24-11-4-3-5-12-24)28-26(22)21-9-8-13-25(17-21)32-2/h3-5,8-9,11-13,17,19,23H,6-7,10,14-16,18H2,1-2H3,(H,27,31)
• InChIKey: ARDKMSQFALDPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.79598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65524036
• LogD (pH = 7.4): 2.2375124
• Log P: 3.8678212
• 摩尔折射率: 128.261 cm^3
• 极化性: 51.34595 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: 4.46
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7