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

• ChemBase编号: 400894
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(cnc2c1cccc2)CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cnc2c1cccc2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4O/c1-3-29(26(31)19-30-20-27-24-10-6-7-11-25(24)30)18-22-12-15-28(16-13-22)17-14-23-9-5-4-8-21(23)2/h4-11,20,22H,3,12-19H2,1-2H3
• InChIKey: XUYAXTCATGJORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37728593
• LogD (pH = 7.4): 2.0861635
• Log P: 3.9723434
• 摩尔折射率: 126.9919 cm^3
• 极化性: 50.087105 Å^3
• 极化表面积: 41.37 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: 4.51
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7