3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-fluoro-3-methylbenzoyl)piperidine

• ChemBase编号: 559898
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc(c(cc2)F)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O/c1-15-12-17(7-8-19(15)22)21(26)25-10-3-6-18(14-25)20-23-9-11-24(20)13-16-4-2-5-16/h7-9,11-12,16,18H,2-6,10,13-14H2,1H3
• InChIKey: VXJJOCOWTTWWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1397505
• LogD (pH = 7.4): 3.7776046
• Log P: 3.806388
• 摩尔折射率: 100.6648 cm^3
• 极化性: 37.87041 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4