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

• ChemBase编号: 608335
• 分子式: C18H23ClFN3O3
• 平均质量: 383.8449232
• 单一同位素质量: 383.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NC1CCOCC1
• InChI: InChI=1S/C18H23ClFN3O3/c19-15-9-13(20)2-1-12(15)11-23-6-5-21-18(25)16(23)10-17(24)22-14-3-7-26-8-4-14/h1-2,9,14,16H,3-8,10-11H2,(H,21,25)(H,22,24)
• InChIKey: NWBDTSHKKCKGOF-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.796602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5716129
• LogD (pH = 7.4): 0.68774444
• Log P: 0.6894529
• 摩尔折射率: 96.1801 cm^3
• 极化性: 37.249237 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5