N-[2-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase编号: 659593
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: n1(nc(c(c1)CN1CCC(CC1)CCNC(=O)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C27H34N4O/c1-20-9-10-21(2)26(17-20)31-19-25(27(29-31)24-7-5-4-6-8-24)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: XYKJKKCALRTUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.989072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6382481
• LogD (pH = 7.4): 3.1417315
• Log P: 4.9176197
• 摩尔折射率: 132.1306 cm^3
• 极化性: 52.395386 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: -5.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7