2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 636001
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: n1(c(CN2CC(N(Cc3c(cc(cc3)OC)F)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H28FN5O2/c1-31-21-6-5-18(22(24)14-21)15-28-12-11-27(16-19(28)7-13-30)17-20-4-2-10-29(20)23-25-8-3-9-26-23/h2-6,8-10,14,19,30H,7,11-13,15-17H2,1H3
• InChIKey: PICQHRJXFPFRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52122456
• LogD (pH = 7.4): 2.1689444
• Log P: 2.537686
• 摩尔折射率: 129.0111 cm^3
• 极化性: 45.298042 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.97
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7