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

• ChemBase编号: 687482
• 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)Cc1c(F)cccc1Cl
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H24ClFN4O2/c1-22(2)8-6-20-16(24)10-15-17(25)21-7-9-23(15)11-12-13(18)4-3-5-14(12)19/h3-5,15H,6-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: FWEVQVZBOJEMJV-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-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.905596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2292864
• LogD (pH = 7.4): -0.39397743
• Log P: 0.74691135
• 摩尔折射率: 95.7237 cm^3
• 极化性: 36.925472 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: -0.33
• LOG S: -2.93
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7