N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 360017
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CSc2ccccc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C28H34N4O2S/c1-22-9-6-7-10-24(22)19-26(30(2)27(33)20-32-16-8-15-29-32)23-13-17-31(18-14-23)28(34)21-35-25-11-4-3-5-12-25/h3-12,15-16,23,26H,13-14,17-21H2,1-2H3
• InChIKey: UAUBGGOERNBOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(phenylthio)acetyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8114684
• LogD (pH = 7.4): 3.8115795
• Log P: 3.811581
• 摩尔折射率: 153.6863 cm^3
• 极化性: 54.923634 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9