1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 660925
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O/c22-19-6-2-5-17(13-19)14-20(26)24-10-7-18(8-11-24)21-23-9-12-25(21)15-16-3-1-4-16/h2,5-6,9,12-13,16,18H,1,3-4,7-8,10-11,14-15H2
• InChIKey: NJLBBNGYSFVIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-fluorophenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4368722
• LogD (pH = 7.4): 3.0867069
• Log P: 3.1172245
• 摩尔折射率: 99.829 cm^3
• 极化性: 38.15841 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5