2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 766126
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: N1(CC(=O)N2CCNCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1CC(=O)N1CCNCC1
• InChI: InChI=1S/C17H24FN3O/c18-15-6-4-14(5-7-15)16-3-1-2-10-21(16)13-17(22)20-11-8-19-9-12-20/h4-7,16,19H,1-3,8-13H2
• InChIKey: GVFGCFCTPLIJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 1-{[2-(4-fluorophenyl)-1-piperidinyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4986978
• LogD (pH = 7.4): 0.74635565
• Log P: 1.5499421
• 摩尔折射率: 85.0849 cm^3
• 极化性: 33.039593 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3