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

• ChemBase编号: 425838
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCOc1cccnc1
• InChI: InChI=1S/C21H25FN4O3/c22-17-5-1-4-16(12-17)15-26-10-9-25-21(28)19(26)13-20(27)24-8-3-11-29-18-6-2-7-23-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,24,27)(H,25,28)
• InChIKey: MYCGCGVLFXCRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.313742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02921542
• LogD (pH = 7.4): 0.5974493
• Log P: 0.61055905
• 摩尔折射率: 106.1605 cm^3
• 极化性: 41.024254 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: 2.6
• LOG S: -1.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9