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

• ChemBase编号: 434401
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCC1=O)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H37N3O2/c1-3-26(24(29)19-27-14-7-6-10-23(27)28)18-21-11-15-25(16-12-21)17-13-22-9-5-4-8-20(22)2/h4-5,8-9,21H,3,6-7,10-19H2,1-2H3
• InChIKey: YJVQMJPTMYFVIV-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-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.47932
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74187446
• LogD (pH = 7.4): 0.6970325
• Log P: 2.5777988
• 摩尔折射率: 118.8823 cm^3
• 极化性: 45.81066 Å^3
• 极化表面积: 43.86 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: 3.65
• LOG S: -2.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7