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

• ChemBase编号: 776042
• 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)NCCCOCC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H25ClFN3O3/c1-2-26-9-3-6-21-17(24)11-16-18(25)22-7-8-23(16)12-13-4-5-14(20)10-15(13)19/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: QMSOOWMUMBIBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9719336
• LogD (pH = 7.4): 1.09621
• Log P: 1.0980589
• 摩尔折射率: 98.3621 cm^3
• 极化性: 37.95991 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -1.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7