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

• ChemBase编号: 700635
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1
• InChI: InChI=1S/C20H27ClFN3O2/c21-16-8-5-9-17(22)15(16)13-25-11-10-23-20(27)18(25)12-19(26)24-14-6-3-1-2-4-7-14/h5,8-9,14,18H,1-4,6-7,10-13H2,(H,23,27)(H,24,26)
• InChIKey: UEIREUUDIXYNPT-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-cycloheptylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cycloheptylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cycloheptylacetamide

理论计算性质

JChem

• Acid pKa: 12.984328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8899128
• LogD (pH = 7.4): 2.9709647
• Log P: 2.972106
• 摩尔折射率: 103.3198 cm^3
• 极化性: 40.1742 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: 4.34
• LOG S: -2.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5