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

• ChemBase编号: 698350
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1(c(CN2CC(N(Cc3c(cc(cc3)OC)F)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H29FN4O2/c1-31-23-7-6-19(24(25)14-23)16-28-12-11-27(17-21(28)8-13-30)18-22-5-3-10-29(22)20-4-2-9-26-15-20/h2-7,9-10,14-15,21,30H,8,11-13,16-18H2,1H3
• InChIKey: OCWHUWGDMBFFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(pyridin-3-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-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27942207
• LogD (pH = 7.4): 2.1045127
• Log P: 2.564738
• 摩尔折射率: 130.2439 cm^3
• 极化性: 46.843613 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -1.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7