1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 608592
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-20-22-12-14-24(20)16-21(26)25-13-6-5-7-19(25)18-10-8-17(9-11-18)15-23(2)3/h8-12,14,19H,4-7,13,15-16H2,1-3H3
• InChIKey: XJUYOFBCIPLYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (4-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5429536
• LogD (pH = 7.4): 0.89448476
• Log P: 2.5964484
• 摩尔折射率: 105.6448 cm^3
• 极化性: 40.76117 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6