2-{4-[(3,5-difluorophenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 364461
• 分子式: C16H24F2N2O
• 平均质量: 298.3713664
• 单一同位素质量: 298.18566984
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H24F2N2O/c1-12(2)20-5-4-19(11-16(20)3-6-21)10-13-7-14(17)9-15(18)8-13/h7-9,12,16,21H,3-6,10-11H2,1-2H3
• InChIKey: VRTFKWZXHXTMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-1-isopropyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7430018
• LogD (pH = 7.4): 0.9751553
• Log P: 2.2501738
• 摩尔折射率: 81.0789 cm^3
• 极化性: 31.013815 Å^3
• 极化表面积: 26.71 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: 3.21
• LOG S: -0.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4