2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide

• ChemBase编号: 713847
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(F)cccc1Cl
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFN3O3/c1-25-9-3-6-20-16(23)10-15-17(24)21-7-8-22(15)11-12-13(18)4-2-5-14(12)19/h2,4-5,15H,3,6-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: OKBKOGSYCQMGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.68818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6531998
• LogD (pH = 7.4): 0.7400163
• Log P: 0.74125105
• 摩尔折射率: 93.6135 cm^3
• 极化性: 36.132866 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: 2.31
• LOG S: -0.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7