2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 435694
• 分子式: C17H25FN4O
• 平均质量: 320.4050032
• 单一同位素质量: 320.20123966
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H25FN4O/c18-15-5-1-2-6-16(15)22-10-8-21(9-11-22)14-4-3-7-20(12-14)13-17(19)23/h1-2,5-6,14H,3-4,7-13H2,(H2,19,23)
• InChIKey: MYWLSUVAKRFGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.253506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.119412
• LogD (pH = 7.4): 0.63810045
• Log P: 1.2263609
• 摩尔折射率: 89.8902 cm^3
• 极化性: 34.192776 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.46
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4