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

• ChemBase编号: 642669
• 分子式: C16H24FN3O3
• 平均质量: 325.3784632
• 单一同位素质量: 325.18016986
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC(=O)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)CC(=O)N
• InChI: InChI=1S/C16H24FN3O3/c1-23-14-3-2-12(15(17)8-14)9-20-6-5-19(11-16(18)22)10-13(20)4-7-21/h2-3,8,13,21H,4-7,9-11H2,1H3,(H2,18,22)
• InChIKey: XFXLQUSOBCHMNG-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}acetamide
• IUPAC传统名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}acetamide
• 别名: 2-[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.155741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4674653
• LogD (pH = 7.4): -0.24906501
• Log P: -0.15254168
• 摩尔折射率: 86.0651 cm^3
• 极化性: 33.26902 Å^3
• 极化表面积: 79.03 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: -0.55
• LOG S: -2.41
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 7