2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 731473
• 分子式: C17H24ClFN4O2
• 平均质量: 370.8494632
• 单一同位素质量: 370.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H24ClFN4O2/c1-22(2)7-5-20-16(24)10-15-17(25)21-6-8-23(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: HVPRKXOPFGUGKL-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-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.903273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2639544
• LogD (pH = 7.4): -0.39453447
• Log P: 0.74691135
• 摩尔折射率: 95.7237 cm^3
• 极化性: 36.94384 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.23
• LOG S: -3.41
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7