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

• ChemBase编号: 546177
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCC(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-13(2)6-7-21-18(24)11-17-19(25)22-8-9-23(17)12-14-4-5-15(26-3)10-16(14)20/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: TVBZTICRMQXTCQ-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-methylbutyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methylbutyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.386859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3493569
• LogD (pH = 7.4): 1.5737033
• Log P: 1.577469
• 摩尔折射率: 97.7852 cm^3
• 极化性: 37.84906 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8