1-[2-(4-fluorophenyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 314792
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H24FN3O/c1-15-21-11-14-22(15)12-4-6-19(24)23-13-3-2-5-18(23)16-7-9-17(20)10-8-16/h7-11,14,18H,2-6,12-13H2,1H3
• InChIKey: JRANAWLOKNQQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 2-(4-fluorophenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6099819
• LogD (pH = 7.4): 2.3778248
• Log P: 2.6228917
• 摩尔折射率: 92.146 cm^3
• 极化性: 35.20793 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: 2.53
• LOG S: -3.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5