2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 438511
• 分子式: C21H24ClFN4O3
• 平均质量: 434.8916632
• 单一同位素质量: 434.15209655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCOc1cccnc1
• InChI: InChI=1S/C21H24ClFN4O3/c22-17-5-1-6-18(23)16(17)14-27-10-9-26-21(29)19(27)12-20(28)25-8-3-11-30-15-4-2-7-24-13-15/h1-2,4-7,13,19H,3,8-12,14H2,(H,25,28)(H,26,29)
• InChIKey: BUBBLWMJHXAGJY-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-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.630925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0566939
• LogD (pH = 7.4): 1.2123955
• Log P: 1.2146037
• 摩尔折射率: 110.9653 cm^3
• 极化性: 42.945526 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -1.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9