2-(2-ethyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 754129
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-17-20-11-13-21(17)14-18(23)22-12-7-10-19(2,15-22)16-8-5-4-6-9-16/h4-6,8-9,11,13H,3,7,10,12,14-15H2,1-2H3
• InChIKey: LKGYAQUVDPGSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7651428
• LogD (pH = 7.4): 2.5723302
• Log P: 2.747589
• 摩尔折射率: 91.784 cm^3
• 极化性: 35.554974 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4