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

• ChemBase编号: 380426
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)F)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H27FN2O3/c1-15-3-5-19(26-15)14-23-9-8-22(13-17(23)7-10-24)12-16-4-6-18(25-2)11-20(16)21/h3-6,11,17,24H,7-10,12-14H2,1-2H3
• InChIKey: YRNMJVFPGRBMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-fluoro-4-methoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5987678E-4
• LogD (pH = 7.4): 1.6993762
• Log P: 2.1606987
• 摩尔折射率: 100.3115 cm^3
• 极化性: 38.405914 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: 3.65
• LOG S: -1.59
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6