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

• ChemBase编号: 675894
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(O)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C21H27FN2O3/c1-27-20-6-5-17(21(22)12-20)14-24-9-8-23(15-18(24)7-10-25)13-16-3-2-4-19(26)11-16/h2-6,11-12,18,25-26H,7-10,13-15H2,1H3
• InChIKey: NIJVJZQBWXQTRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5409414
• LogD (pH = 7.4): 2.199488
• Log P: 2.443254
• 摩尔折射率: 104.7518 cm^3
• 极化性: 40.367867 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 3.31
• LOG S: -0.82
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6