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

• ChemBase编号: 498282
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H27FN2O3/c1-15-3-5-18(26-15)14-23-9-8-22(13-17(23)7-10-24)12-16-4-6-19(21)20(11-16)25-2/h3-6,11,17,24H,7-10,12-14H2,1-2H3
• InChIKey: MLMQCXWEKVOJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(4-fluoro-3-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): -0.11313322
• LogD (pH = 7.4): 1.617013
• Log P: 2.1606987
• 摩尔折射率: 100.3115 cm^3
• 极化性: 38.40644 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: 3.45
• LOG S: -1.25
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6