4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 620034
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H25F2N3O2/c1-28-17-6-5-16(18(22)19(17)23)21(27)25-10-7-15(8-11-25)20-24-9-12-26(20)13-14-3-2-4-14/h5-6,9,12,14-15H,2-4,7-8,10-11,13H2,1H3
• InChIKey: ACISZDBOUCZAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,3-difluoro-4-methoxybenzoyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-4-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4417377
• LogD (pH = 7.4): 3.0915723
• Log P: 3.1220896
• 摩尔折射率: 102.4572 cm^3
• 极化性: 38.36768 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5