1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one

• ChemBase编号: 362602
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)C(CC(C)C)O)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)O)C
• InChI: InChI=1S/C17H23FN2O3/c1-12(2)8-15(21)17(23)20-7-6-19(16(22)11-20)10-13-4-3-5-14(18)9-13/h3-5,9,12,15,21H,6-8,10-11H2,1-2H3
• InChIKey: RJHWRQAAZXTVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(2-hydroxy-4-methylpentanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.16104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2367331
• LogD (pH = 7.4): 1.2367324
• Log P: 1.2367331
• 摩尔折射率: 84.6892 cm^3
• 极化性: 32.601406 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5