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

• ChemBase编号: 852733
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2oc(cc2)CO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(o1)CO
• InChI: InChI=1S/C20H27FN2O4/c1-26-17-3-2-15(20(21)10-17)11-23-8-7-22(12-16(23)6-9-24)13-18-4-5-19(14-25)27-18/h2-5,10,16,24-25H,6-9,11-14H2,1H3
• InChIKey: RDKQQYADWWJBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7677468
• LogD (pH = 7.4): 0.8197022
• Log P: 1.1137887
• 摩尔折射率: 101.8552 cm^3
• 极化性: 39.121147 Å^3
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -0.54
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7