2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 319876
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H29FN2O2/c1-15(2)6-8-22-10-9-21(14-17(22)7-11-23)13-16-12-18(24-3)4-5-19(16)20/h4-6,12,17,23H,7-11,13-14H2,1-3H3
• InChIKey: SYRCLPRNOYWDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-fluoro-5-methoxybenzyl)-1-(3-methyl-2-buten-1-yl)-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): 0.005936863
• LogD (pH = 7.4): 1.776284
• Log P: 2.5376637
• 摩尔折射率: 97.2765 cm^3
• 极化性: 37.291954 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6