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

• ChemBase编号: 577437
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C2CN(C(=O)Cc3cc(F)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-25-11-10-22-9-7-21-19(22)16-5-3-8-23(14-16)18(24)13-15-4-2-6-17(20)12-15/h2,4,6-7,9,12,16H,3,5,8,10-11,13-14H2,1H3
• InChIKey: UGATXBINOWWIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3424059
• LogD (pH = 7.4): 1.9731895
• Log P: 2.0010104
• 摩尔折射率: 94.1755 cm^3
• 极化性: 35.918034 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6