2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 779735
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)(C)C
• InChI: InChI=1S/C18H26FN3O4/c1-18(2,11-23)21-16(24)9-15-17(25)20-6-7-22(15)10-12-4-5-13(26-3)8-14(12)19/h4-5,8,15,23H,6-7,9-11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: YYYCDRKMXKLJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.233296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21947554
• LogD (pH = 7.4): -0.02945438
• Log P: -0.026399463
• 摩尔折射率: 94.7123 cm^3
• 极化性: 36.677063 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.48
• LOG S: -0.75
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6