N,N-diethyl-2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoacetamide

• ChemBase编号: 650211
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: C(=O)(N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F)CC
• InChI: InChI=1S/C21H31FN4O2/c1-3-23(4-2)20(27)21(28)26-11-7-8-17(16-26)24-12-14-25(15-13-24)19-10-6-5-9-18(19)22/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
• InChIKey: LFLCXWOSGJLQCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8561707
• LogD (pH = 7.4): 2.0141008
• Log P: 2.0958343
• 摩尔折射率: 109.1623 cm^3
• 极化性: 41.25545 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 1.78
• LOG S: -3.57
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5