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

• ChemBase编号: 755305
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H24FN3O/c20-18-3-1-16(2-4-18)14-23-11-10-22(15-19(23)7-12-24)13-17-5-8-21-9-6-17/h1-6,8-9,19,24H,7,10-15H2
• InChIKey: QPKPXABEGWMUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-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): -0.5057052
• LogD (pH = 7.4): 1.2462385
• Log P: 1.8408896
• 摩尔折射率: 94.1508 cm^3
• 极化性: 36.341774 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: -0.75
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6