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

• ChemBase编号: 691024
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NC1CCCCC1
• InChI: InChI=1S/C19H25ClFN3O2/c20-16-10-14(21)7-6-13(16)12-24-9-8-22-19(26)17(24)11-18(25)23-15-4-2-1-3-5-15/h6-7,10,15,17H,1-5,8-9,11-12H2,(H,22,26)(H,23,25)
• InChIKey: XMORVUMWTQKZEZ-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-cyclohexylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexylacetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclohexylacetamide

理论计算性质

JChem

• Acid pKa: 12.919856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4096985
• LogD (pH = 7.4): 2.5258307
• Log P: 2.5275373
• 摩尔折射率: 98.7188 cm^3
• 极化性: 38.342724 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -2.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5