3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase编号: 851923
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1)F
• InChI: InChI=1S/C21H26FN3O2/c1-27-19-8-7-17(22)12-18(19)21(26)25-10-3-6-16(14-25)20-23-9-11-24(20)13-15-4-2-5-15/h7-9,11-12,15-16H,2-6,10,13-14H2,1H3
• InChIKey: OQEHZNAMVSMHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-fluoro-2-methoxybenzoyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-fluoro-2-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.468658
• LogD (pH = 7.4): 3.1065118
• Log P: 3.1352952
• 摩尔折射率: 102.0868 cm^3
• 极化性: 38.6446 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: 2.69
• LOG S: -4.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5