2-(4-ethylpiperazin-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 495083
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H32FN3O/c1-2-23-12-14-24(15-13-23)17-21(26)25-11-5-6-18(16-25)9-10-19-7-3-4-8-20(19)22/h3-4,7-8,18H,2,5-6,9-17H2,1H3
• InChIKey: YPVQZCLEAMMGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-ethyl-4-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5222781
• LogD (pH = 7.4): 2.2725368
• Log P: 2.893472
• 摩尔折射率: 104.614 cm^3
• 极化性: 40.3297 Å^3
• 极化表面积: 26.79 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: 3.04
• LOG S: -1.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5