2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(furan-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 714089
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cocc1
• InChI: InChI=1S/C19H25FN2O3/c1-24-18-3-2-16(19(20)10-18)12-22-7-6-21(13-17(22)4-8-23)11-15-5-9-25-14-15/h2-3,5,9-10,14,17,23H,4,6-8,11-13H2,1H3
• InChIKey: REJPOVYXCALJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(furan-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(furan-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(3-furylmethyl)-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): 0.04950526
• LogD (pH = 7.4): 1.6869968
• Log P: 2.0411363
• 摩尔折射率: 95.2843 cm^3
• 极化性: 36.64297 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -0.06
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6