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

• ChemBase编号: 408966
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C(CN(CC1)C1CCC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C17H24F2N2O/c18-16-5-4-13(10-17(16)19)11-20-7-8-21(14-2-1-3-14)12-15(20)6-9-22/h4-5,10,14-15,22H,1-3,6-9,11-12H2
• InChIKey: ZINUKPVQTFCKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5291033
• LogD (pH = 7.4): 1.2128686
• Log P: 2.386924
• 摩尔折射率: 83.7237 cm^3
• 极化性: 32.127533 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: 2.97
• LOG S: -1.79
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5