1-(2,3-difluoro-4-methylbenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 675419
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H23F2N3O/c1-13-6-7-16(18(21)17(13)20)19(25)24-10-4-3-5-15(24)8-11-23-12-9-22-14(23)2/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3
• InChIKey: YJRZNFXQRUYSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methylbenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-4-methylbenzoyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-4-methylbenzoyl)-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): 2.0572782
• LogD (pH = 7.4): 2.825204
• Log P: 3.070148
• 摩尔折射率: 93.4626 cm^3
• 极化性: 34.63563 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: 1.6
• LOG S: -3.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4