2-(2,5-dimethylphenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 381163
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C21H29N3O/c1-16-7-8-17(2)19(14-16)15-21(25)24-11-5-4-6-20(24)9-12-23-13-10-22-18(23)3/h7-8,10,13-14,20H,4-6,9,11-12,15H2,1-3H3
• InChIKey: CMRRYJHROBNKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2,5-dimethylphenyl)acetyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2654607
• LogD (pH = 7.4): 3.0333867
• Log P: 3.278331
• 摩尔折射率: 102.1224 cm^3
• 极化性: 39.086575 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5