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

• ChemBase编号: 643046
• 分子式: C19H28FN3O4
• 平均质量: 381.4417232
• 单一同位素质量: 381.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)(C)C
• InChI: InChI=1S/C19H28FN3O4/c1-19(2,12-24)11-22-17(25)9-16-18(26)21-6-7-23(16)10-13-4-5-14(27-3)8-15(13)20/h4-5,8,16,24H,6-7,9-12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: DFXYUTJCADOZJR-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-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.312219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07997135
• LogD (pH = 7.4): 0.30431753
• Log P: 0.3080837
• 摩尔折射率: 99.28 cm^3
• 极化性: 38.506454 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -0.9
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7