2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide

• ChemBase编号: 353568
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NC1CCOCC1
• InChI: InChI=1S/C18H24FN3O3/c19-14-3-1-2-13(10-14)12-22-7-6-20-18(24)16(22)11-17(23)21-15-4-8-25-9-5-15/h1-3,10,15-16H,4-9,11-12H2,(H,20,24)(H,21,23)
• InChIKey: HGBWPXQBXKVSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.4821825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3831213
• LogD (pH = 7.4): 0.07490783
• Log P: 0.08540822
• 摩尔折射率: 91.3753 cm^3
• 极化性: 35.31682 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5