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

• ChemBase编号: 787582
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc(F)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)CO
• InChI: InChI=1S/C16H22FN3O4/c17-12-3-1-2-11(6-12)8-20-5-4-18-16(24)14(20)7-15(23)19-13(9-21)10-22/h1-3,6,13-14,21-22H,4-5,7-10H2,(H,18,24)(H,19,23)
• InChIKey: UYYMHAUKRUEMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.7253895
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.6647445
• LogD (pH = 7.4): -1.2067192
• Log P: -1.1962148
• 摩尔折射率: 85.1546 cm^3
• 极化性: 32.97049 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.34
• LOG S: -1.84
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7