2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 787120
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-22(18(3)27)17(2)26(24-16)15-21(28)23-20-10-7-12-25(14-20)13-11-19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-15H2,1-3H3,(H,23,28)
• InChIKey: TZKORAYYSHGRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.967899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4848683
• LogD (pH = 7.4): 1.2163795
• Log P: 1.681745
• 摩尔折射率: 122.5068 cm^3
• 极化性: 42.499058 Å^3
• 极化表面积: 67.23 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7