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

• ChemBase编号: 742826
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)11-18-6-8-19(9-7-18)13-26-10-4-5-20(14-26)24-22(28)15-27-21(23)12-17(3)25-27/h6-9,12,16,20H,4-5,10-11,13-15,23H2,1-3H3,(H,24,28)
• InChIKey: QUVXVEAQIAJSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.038024478
• LogD (pH = 7.4): 1.8302894
• Log P: 2.5858178
• 摩尔折射率: 124.9448 cm^3
• 极化性: 43.651936 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 3.73
• LOG S: -4.23
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6