2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 690197
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1O)OC
• InChI: InChI=1S/C22H29FN2O4/c1-28-19-7-6-16(20(23)12-19)14-25-10-9-24(15-18(25)8-11-26)13-17-4-3-5-21(29-2)22(17)27/h3-7,12,18,26-27H,8-11,13-15H2,1-2H3
• InChIKey: IQROCGWNCKMEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.281086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18305972
• LogD (pH = 7.4): 1.5772905
• Log P: 2.1392066
• 摩尔折射率: 111.215 cm^3
• 极化性: 42.8987 Å^3
• 极化表面积: 65.4 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: 3.11
• LOG S: -1.02
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6