N-(1-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 352768
• 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)Cc2c(OC)cccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C25H28N4O3/c1-18-7-3-5-9-21(18)25(31)27-23-11-14-26-29(23)20-12-15-28(16-13-20)24(30)17-19-8-4-6-10-22(19)32-2/h3-11,14,20H,12-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: DJSWLTUTRZDFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0260017
• LogD (pH = 7.4): 3.026071
• Log P: 3.026072
• 摩尔折射率: 135.6968 cm^3
• 极化性: 46.992546 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5