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

• ChemBase编号: 748295
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C22H24F2N2O/c1-2-17-3-5-18(6-4-17)14-25-10-11-26(20(16-25)9-12-27)15-19-7-8-21(23)22(24)13-19/h1,3-8,13,20,27H,9-12,14-16H2
• InChIKey: CMHXCEMOSYBEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(4-ethynylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(4-ethynylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(4-ethynylbenzyl)-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): 0.96240646
• LogD (pH = 7.4): 2.71583
• Log P: 3.3520992
• 摩尔折射率: 101.6964 cm^3
• 极化性: 39.469643 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7