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

• ChemBase编号: 516004
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27FN2O3/c1-15-3-5-19(26-15)14-22-8-9-23(17(13-22)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: GMNGYFNTUPAWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(5-methyl-2-furyl)methyl]-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): 0.046079084
• LogD (pH = 7.4): 1.7302365
• 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: -1.11
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6