N-{1-[1-(4-formylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 353930
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C=O)cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C25H26N4O4/c1-33-23(19-5-3-2-4-6-19)24(31)27-22-11-14-26-29(22)21-12-15-28(16-13-21)25(32)20-9-7-18(17-30)8-10-20/h2-11,14,17,21,23H,12-13,15-16H2,1H3,(H,27,31)
• InChIKey: VJTRXMHUJMJXSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3107226
• LogD (pH = 7.4): 2.3107893
• Log P: 2.3107924
• 摩尔折射率: 136.8658 cm^3
• 极化性: 46.95534 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.57
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6