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

• ChemBase编号: 331827
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(Cc1nccnc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)Cc1cnccn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-3-27(23(28)16-22-17-24-11-12-25-22)18-20-8-13-26(14-9-20)15-10-21-7-5-4-6-19(21)2/h4-7,11-12,17,20H,3,8-10,13-16,18H2,1-2H3
• InChIKey: GZVBKQFJYMLYPA-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-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyrazin-2-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7469971
• LogD (pH = 7.4): 0.6919133
• Log P: 2.5726795
• 摩尔折射率: 113.7219 cm^3
• 极化性: 43.929638 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8