2-(4,5-dimethyl-1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 774719
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(c(c(nc1)C)C)CC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)Cn1cnc(c1C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H34N4O/c1-18-8-5-6-10-22(18)11-13-26-12-7-9-21(15-26)14-25(4)23(28)16-27-17-24-19(2)20(27)3/h5-6,8,10,17,21H,7,9,11-16H2,1-4H3
• InChIKey: DPYLHXNCIAPJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7126921
• LogD (pH = 7.4): 0.4784198
• Log P: 2.5832956
• 摩尔折射率: 115.93 cm^3
• 极化性: 44.223225 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7