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

• ChemBase编号: 792002
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(14-24(2)23-16)22-21(27)15-25-12-6-9-18(13-25)20(26)11-10-17-7-4-3-5-8-17/h3-5,7-8,14,18H,6,9-13,15H2,1-2H3,(H,22,27)
• InChIKey: SFQPDEYZOMDIQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.327628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5740225
• LogD (pH = 7.4): 2.460302
• Log P: 2.499237
• 摩尔折射率: 118.9468 cm^3
• 极化性: 40.736458 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7