N-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide

• ChemBase编号: 536557
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCC2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O3/c1-29-20(16-6-3-2-4-7-16)21(27)24-19-10-13-23-26(19)18-11-14-25(15-12-18)22(28)17-8-5-9-17/h2-4,6-7,10,13,17-18,20H,5,8-9,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: PBDVEKLOROUYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-[2-(1-cyclobutanecarbonylpiperidin-4-yl)pyrazol-3-yl]-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(cyclobutylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9684104
• LogD (pH = 7.4): 1.9684776
• Log P: 1.9684805
• 摩尔折射率: 121.6115 cm^3
• 极化性: 42.318607 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6