4-methoxy-N-{1-[1-(3-phenylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 397589
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-10-8-20(9-11-22)25(31)27-23-13-16-26-29(23)21-14-17-28(18-15-21)24(30)12-7-19-5-3-2-4-6-19/h2-6,8-11,13,16,21H,7,12,14-15,17-18H2,1H3,(H,27,31)
• InChIKey: WADFQFBSWUYLLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.06937 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.8144455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9571488
• LogD (pH = 7.4): 2.9572184
• Log P: 2.9572194
• 摩尔折射率: 135.2566 cm^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.96