2-methoxy-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 421215
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O2/c1-18-7-9-19(10-8-18)17-27-15-12-20(13-16-27)28-23(11-14-25-28)26-24(29)21-5-3-4-6-22(21)30-2/h3-11,14,20H,12-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: VTKHTYFOGOPLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6676659
• LogD (pH = 7.4): 2.3746164
• Log P: 3.689311
• 摩尔折射率: 131.3163 cm^3
• 极化性: 45.390873 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5