2-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 770154
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N5O3/c1-24(2)19(27)15-25-13-10-17(11-14-25)26-18(9-12-22-26)23-21(28)20(29-3)16-7-5-4-6-8-16/h4-9,12,17,20H,10-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: QXXXCTWRLJUYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[5-(2-methoxy-2-phenylacetamido)pyrazol-1-yl]piperidin-1-yl}-N,N-dimethylacetamide
• 别名: N-(1-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.70769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4077199
• LogD (pH = 7.4): 0.25055018
• Log P: 0.63561404
• 摩尔折射率: 123.0403 cm^3
• 极化性: 42.65391 Å^3
• 极化表面积: 79.7 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: 1.31
• LOG S: -3.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7