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

• ChemBase编号: 825814
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H27FN4O3/c20-16-4-2-1-3-15(16)14-24-6-5-21-19(27)17(24)13-18(26)23-9-7-22(8-10-23)11-12-25/h1-4,17,25H,5-14H2,(H,21,27)
• InChIKey: AGCOFGZELSUXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2931695
• LogD (pH = 7.4): -0.6182914
• Log P: -0.49508426
• 摩尔折射率: 100.1389 cm^3
• 极化性: 38.60789 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: 0.42
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6