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

• ChemBase编号: 562237
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CN(CC=C(C)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)CC=C(C)C
• InChI: InChI=1S/C18H27FN2O/c1-15(2)7-9-20-10-11-21(18(14-20)8-12-22)13-16-3-5-17(19)6-4-16/h3-7,18,22H,8-14H2,1-2H3
• InChIKey: HYAOTGKRVRUIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031062968
• LogD (pH = 7.4): 1.8054094
• Log P: 2.695335
• 摩尔折射率: 90.8133 cm^3
• 极化性: 34.7759 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.52
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6