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

• ChemBase编号: 644870
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(SC)cc1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H30N4O2S/c1-31-24(20-6-4-3-5-7-20)25(30)27-23-12-15-26-29(23)21-13-16-28(17-14-21)18-19-8-10-22(32-2)11-9-19/h3-12,15,21,24H,13-14,16-18H2,1-2H3,(H,27,30)
• InChIKey: GGPWCWLEDYCUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2362872
• LogD (pH = 7.4): 3.0104527
• Log P: 3.8699114
• 摩尔折射率: 142.7116 cm^3
• 极化性: 50.38466 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6