1-[3-(difluoromethoxy)benzoyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 510643
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCCCC1CCn1ccnc1C)F
• InChI: InChI=1S/C19H23F2N3O2/c1-14-22-9-12-23(14)11-8-16-6-2-3-10-24(16)18(25)15-5-4-7-17(13-15)26-19(20)21/h4-5,7,9,12-13,16,19H,2-3,6,8,10-11H2,1H3
• InChIKey: FLQAOCLIPGWOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)benzoyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[3-(difluoromethoxy)benzoyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[3-(difluoromethoxy)benzoyl]-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): 2.0275397
• LogD (pH = 7.4): 2.7954655
• Log P: 3.0404098
• 摩尔折射率: 94.4607 cm^3
• 极化性: 35.49323 Å^3
• 极化表面积: 47.36 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: 2.09
• LOG S: -3.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6