N-ethyl-2-(1-methyl-1H-pyrrol-3-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 375320
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)Cc1cn(cc1)C
• Canonical SMILES: CCN(C(=O)Cc1ccn(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H35N3O/c1-4-27(24(28)17-22-9-13-25(3)18-22)19-21-10-14-26(15-11-21)16-12-23-8-6-5-7-20(23)2/h5-9,13,18,21H,4,10-12,14-17,19H2,1-3H3
• InChIKey: GWNXZSMODGAEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-methyl-1H-pyrrol-3-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.60606104
• LogD (pH = 7.4): 2.0449681
• Log P: 3.9257343
• 摩尔折射率: 118.0632 cm^3
• 极化性: 45.207558 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.48
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7