2-methoxy-2-phenyl-N-{1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 497320
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cnccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-31-21(17-6-3-2-4-7-17)22(29)26-20-9-13-25-28(20)19-10-14-27(15-11-19)23(30)18-8-5-12-24-16-18/h2-9,12-13,16,19,21H,10-11,14-15H2,1H3,(H,26,29)
• InChIKey: AHENKBSYNCPRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-{2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-methoxy-2-phenyl-N-{1-[1-(3-pyridinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

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): 1.3756021
• LogD (pH = 7.4): 1.3805519
• Log P: 1.3806176
• 摩尔折射率: 128.1249 cm^3
• 极化性: 44.164066 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -5.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5