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

• ChemBase编号: 666185
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: N1(Cc2c(F)cccc2)C(CN(CCC(=O)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)CCC(=O)N
• InChI: InChI=1S/C16H24FN3O2/c17-15-4-2-1-3-13(15)11-20-9-8-19(7-5-16(18)22)12-14(20)6-10-21/h1-4,14,21H,5-12H2,(H2,18,22)
• InChIKey: XRHJDSWGJIYJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.634166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4853911
• LogD (pH = 7.4): -0.71389365
• Log P: 0.24214232
• 摩尔折射率: 84.3013 cm^3
• 极化性: 32.56385 Å^3
• 极化表面积: 69.8 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: 2
• Log P: -1.16
• LOG S: -1.78
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 7