1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 488139
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCCC1CCn1ccnc1C)F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-13-22-9-12-23(13)11-8-14-5-3-4-10-24(14)19(25)17-16(26-2)7-6-15(20)18(17)21/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3
• InChIKey: AGKJFEQQTRRQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3861855
• LogD (pH = 7.4): 2.1541111
• Log P: 2.3990555
• 摩尔折射率: 94.8846 cm^3
• 极化性: 35.430336 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5