3-(2-fluorophenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 355180
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C2CN(C(=O)CCc3c(F)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1ccccc1F
• InChI: InChI=1S/C18H22FN3O/c1-21-12-10-20-18(21)15-6-4-11-22(13-15)17(23)9-8-14-5-2-3-7-16(14)19/h2-3,5,7,10,12,15H,4,6,8-9,11,13H2,1H3
• InChIKey: YODDXNLPXDCSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-fluorophenyl)propanoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8101705
• LogD (pH = 7.4): 2.4617698
• Log P: 2.4925547
• 摩尔折射率: 87.733 cm^3
• 极化性: 33.36878 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: 2.19
• LOG S: -3.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4