(2-{2-[1-(2-ethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 644144
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C2CN(C(=O)c3c(CC)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CCc1ccccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-17-8-5-6-10-19(17)21(26)25-12-7-9-18(16-25)20-22-11-13-24(20)15-14-23(2)3/h5-6,8,10-11,13,18H,4,7,9,12,14-16H2,1-3H3
• InChIKey: CJSXQTFNFWMQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2-ethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-ethylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2-ethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5830288
• LogD (pH = 7.4): 1.3724442
• Log P: 2.9017532
• 摩尔折射率: 106.5255 cm^3
• 极化性: 40.467014 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: 1.77
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6