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

• ChemBase编号: 385947
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: N1(C(CN(CC1)C(CC)CC)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(CC)CC
• InChI: InChI=1S/C18H28F2N2O/c1-3-15(4-2)22-9-8-21(16(13-22)7-10-23)12-14-5-6-17(19)18(20)11-14/h5-6,11,15-16,23H,3-4,7-10,12-13H2,1-2H3
• InChIKey: XSJNREGSPIMJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pentan-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(1-ethylpropyl)-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): 0.020405954
• LogD (pH = 7.4): 1.5304792
• Log P: 3.2952187
• 摩尔折射率: 90.1269 cm^3
• 极化性: 34.682228 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -1.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5