4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 629642
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)CCC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24(2)20(26)8-9-21(27)25-12-10-17(11-13-25)19-15-18(22-23-19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,22,23)
• InChIKey: XYHMHZLYHPPACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.582343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2649869
• LogD (pH = 7.4): 1.2654606
• Log P: 1.2654667
• 摩尔折射率: 106.5091 cm^3
• 极化性: 40.434982 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6