1-cyclopentyl-4-[2-(2-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one

• ChemBase编号: 409630
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)C(c2c(F)cccc2)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1F)O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H21FN2O3/c18-14-8-4-3-7-13(14)16(22)17(23)19-9-10-20(15(21)11-19)12-5-1-2-6-12/h3-4,7-8,12,16,22H,1-2,5-6,9-11H2
• InChIKey: RGYKYLWTUKEOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(2-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(2-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2-fluorophenyl)(hydroxy)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.10189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98051673
• LogD (pH = 7.4): 0.9805082
• Log P: 0.98051685
• 摩尔折射率: 82.6802 cm^3
• 极化性: 31.884249 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3