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

• ChemBase编号: 858481
• 分子式: C18H25ClFN3O3
• 平均质量: 385.8608032
• 单一同位素质量: 385.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)(C)C
• InChI: InChI=1S/C18H25ClFN3O3/c1-18(2,11-24)10-22-16(25)8-15-17(26)21-5-6-23(15)9-12-3-4-13(19)14(20)7-12/h3-4,7,15,24H,5-6,8-11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: XSOWZNYSHXKHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.878794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.94708276
• LogD (pH = 7.4): 1.0680115
• Log P: 1.0697997
• 摩尔折射率: 97.6216 cm^3
• 极化性: 37.909054 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -1.62
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7