3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 827907
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(C2CN(C(=O)CCc3c(cc(cc3)F)F)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-27-12-11-24-10-8-23-20(24)16-3-2-9-25(14-16)19(26)7-5-15-4-6-17(21)13-18(15)22/h4,6,8,10,13,16H,2-3,5,7,9,11-12,14H2,1H3
• InChIKey: FSOQOPJYCNTQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2,4-difluorophenyl)propanoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9296764
• LogD (pH = 7.4): 2.56046
• Log P: 2.5882812
• 摩尔折射率: 98.9929 cm^3
• 极化性: 37.474014 Å^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.91