N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 490052
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CSc1ncccc1
• Canonical SMILES: CCN(C(=O)CSc1ccccn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3OS/c1-3-27(24(28)19-29-23-10-6-7-14-25-23)18-21-11-15-26(16-12-21)17-13-22-9-5-4-8-20(22)2/h4-10,14,21H,3,11-13,15-19H2,1-2H3
• InChIKey: DYNATCMNYZAFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.791807
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.833557
• LogD (pH = 7.4): 2.2752752
• Log P: 4.1560774
• 摩尔折射率: 124.2478 cm^3
• 极化性: 47.89914 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8