2-{4-[(3-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 477532
• 分子式: C14H21FN2O
• 平均质量: 252.3277432
• 单一同位素质量: 252.16379152
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)F
• InChI: InChI=1S/C14H21FN2O/c1-16-6-7-17(11-14(16)5-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,14,18H,5-8,10-11H2,1H3
• InChIKey: MCEYKJRSBANTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3600333
• LogD (pH = 7.4): 0.41329962
• Log P: 1.3340889
• 摩尔折射率: 71.6951 cm^3
• 极化性: 27.650747 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4