1-[3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 657673
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H27FN2O2/c1-17(27)19-7-4-5-18(13-19)14-24-10-11-25(21(16-24)9-12-26)15-20-6-2-3-8-22(20)23/h2-8,13,21,26H,9-12,14-16H2,1H3
• InChIKey: XVXNKAYSGGWWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0525684
• LogD (pH = 7.4): 2.453846
• Log P: 2.6162095
• 摩尔折射率: 106.7105 cm^3
• 极化性: 40.975098 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -1.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7