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

• ChemBase编号: 626798
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1(c(CN2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H26F2N4O/c24-21-7-6-18(14-22(21)25)15-28-12-11-27(16-19(28)8-13-30)17-20-4-3-10-29(20)23-5-1-2-9-26-23/h1-7,9-10,14,19,30H,8,11-13,15-17H2
• InChIKey: WXZWAOIDDHQSME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2927895
• LogD (pH = 7.4): 2.9960165
• Log P: 3.4595687
• 摩尔折射率: 124.3106 cm^3
• 极化性: 43.31661 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.26
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7