2-{1-[(2-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 315362
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H26FN3O/c24-23-7-2-1-4-20(23)16-27-12-11-26(17-21(27)9-13-28)15-19-6-3-5-18-14-25-10-8-22(18)19/h1-8,10,14,21,28H,9,11-13,15-17H2
• InChIKey: DDBWWHGSQPRSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(5-isoquinolinylmethyl)-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): 0.042816468
• LogD (pH = 7.4): 1.8544266
• Log P: 2.8303664
• 摩尔折射率: 110.601 cm^3
• 极化性: 43.874107 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -1.77
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6