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

• ChemBase编号: 554935
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26F2N2O/c23-21-6-5-16(11-22(21)24)14-25-8-9-26(15-19(25)7-10-27)20-12-17-3-1-2-4-18(17)13-20/h1-6,11,19-20,27H,7-10,12-15H2
• InChIKey: AHFLQRSRSUJBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2,3-dihydro-1H-inden-2-yl)-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): 0.572598
• LogD (pH = 7.4): 2.2815983
• Log P: 3.5895808
• 摩尔折射率: 104.2589 cm^3
• 极化性: 39.697975 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: 4.04
• LOG S: -3.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5