1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 681825
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H25FN2O2/c1-4-14-11-19(7-8-20(14)12(2)3)17(22)10-13-5-6-16(21)15(18)9-13/h5-6,9,12,14,21H,4,7-8,10-11H2,1-3H3
• InChIKey: CMTXOIOKVIDNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-[2-(3-ethyl-4-isopropyl-1-piperazinyl)-2-oxoethyl]-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.632924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.015258407
• LogD (pH = 7.4): 1.7488855
• Log P: 2.0973642
• 摩尔折射率: 85.3388 cm^3
• 极化性: 32.85679 Å^3
• 极化表面积: 43.78 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: 2.72
• LOG S: -3.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4