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

• ChemBase编号: 452233
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(CN(Cc2ncccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C19H24FN3O/c20-17-6-4-16(5-7-17)13-23-11-10-22(15-19(23)8-12-24)14-18-3-1-2-9-21-18/h1-7,9,19,24H,8,10-15H2
• InChIKey: OOQAVJZCFIKHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(2-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): -0.0553024
• LogD (pH = 7.4): 1.5808947
• Log P: 1.9223615
• 摩尔折射率: 93.6286 cm^3
• 极化性: 36.34287 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: -2.22
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6