2-(2,3-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 714911
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(C2CN(C(=O)Cc3c(c(F)ccc3)F)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-26-11-10-23-9-7-22-19(23)15-5-3-8-24(13-15)17(25)12-14-4-2-6-16(20)18(14)21/h2,4,6-7,9,15H,3,5,8,10-13H2,1H3
• InChIKey: BWQQBUQCJVQINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2,3-difluorophenyl)acetyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4851078
• LogD (pH = 7.4): 2.1158915
• Log P: 2.1437123
• 摩尔折射率: 94.3919 cm^3
• 极化性: 35.642628 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: 1.65
• LOG S: -3.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6