4-[(3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 707429
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-5-3-4-13(10-14)12-20-8-6-19-17(23)15(20)11-16(22)21-7-1-2-9-24-21/h3-5,10,15H,1-2,6-9,11-12H2,(H,19,23)
• InChIKey: HKDUDDWEYJHESK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48835334
• LogD (pH = 7.4): 0.89607793
• Log P: 0.90479857
• 摩尔折射率: 86.6877 cm^3
• 极化性: 33.48652 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4