2-(4-ethylpiperazin-1-yl)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 670758
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-2-22-10-12-23(13-11-22)15-20(25)24-9-3-4-17(14-24)16-26-19-7-5-18(21)6-8-19/h5-8,17H,2-4,9-16H2,1H3
• InChIKey: VRPSGTRBHRUOOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56163347
• LogD (pH = 7.4): 1.1886252
• Log P: 1.8095604
• 摩尔折射率: 101.4068 cm^3
• 极化性: 39.249706 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6