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

• ChemBase编号: 704770
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H34N4O/c1-20-7-9-26(10-8-20)31-19-25(27(29-31)24-6-4-5-21(2)17-24)18-30-15-12-23(13-16-30)11-14-28-22(3)32/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,28,32)
• InChIKey: JDIYNWZMRPKJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.989173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6355824
• LogD (pH = 7.4): 3.1352735
• Log P: 4.9176197
• 摩尔折射率: 132.1306 cm^3
• 极化性: 52.394234 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7