3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-difluoro-6-methoxybenzoyl)piperidine

• ChemBase编号: 423002
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-3-4-10-24-12-9-23-19(24)14-6-5-11-25(13-14)20(26)17-16(27-2)8-7-15(21)18(17)22/h7-9,12,14H,3-6,10-11,13H2,1-2H3
• InChIKey: FHUBRBYQLDADOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-difluoro-6-methoxybenzoyl)piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-(2,3-difluoro-6-methoxybenzoyl)piperidine
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-(2,3-difluoro-6-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7090185
• LogD (pH = 7.4): 3.347833
• Log P: 3.3767502
• 摩尔折射率: 99.6338 cm^3
• 极化性: 37.25351 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: 2.41
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6