2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxo-N-propylacetamide

• ChemBase编号: 731447
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1(C(=O)C(=O)NCCC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCCNC(=O)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O2/c1-2-9-22-19(26)20(27)25-10-3-4-18(15-25)24-13-11-23(12-14-24)17-7-5-16(21)6-8-17/h5-8,18H,2-4,9-15H2,1H3,(H,22,26)
• InChIKey: LOOTVQNFRGDDJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.558599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4124498
• LogD (pH = 7.4): 1.854444
• Log P: 2.0378726
• 摩尔折射率: 104.041 cm^3
• 极化性: 39.418694 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5