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

• ChemBase编号: 672453
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)11-17-6-8-18(9-7-17)13-26-10-4-5-19(14-26)23-21(27)12-20-16(3)24-25-22(20)28/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,23,27)(H2,24,25,28)
• InChIKey: DLUYPLOLIDDLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.7304277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37850747
• LogD (pH = 7.4): 1.2920651
• Log P: 1.5317421
• 摩尔折射率: 123.4378 cm^3
• 极化性: 43.09226 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.99
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7