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

• ChemBase编号: 782154
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccncc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C19H24FN3O/c20-19-4-2-1-3-17(19)14-23-11-10-22(15-18(23)7-12-24)13-16-5-8-21-9-6-16/h1-6,8-9,18,24H,7,10-15H2
• InChIKey: TZHKLLPDCQXPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(4-pyridinylmethyl)-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): -0.3629398
• LogD (pH = 7.4): 1.3541561
• Log P: 1.8408896
• 摩尔折射率: 94.1508 cm^3
• 极化性: 36.341625 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: 2.42
• LOG S: -0.44
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6