2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase编号: 501678
• 分子式: C22H33FN4O3
• 平均质量: 420.5208232
• 单一同位素质量: 420.25366916
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCCN1CCOCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCCCN1CCOCC1
• InChI: InChI=1S/C22H33FN4O3/c23-19-6-4-5-18(15-19)17-27-10-8-25-22(29)20(27)16-21(28)24-7-2-1-3-9-26-11-13-30-14-12-26/h4-6,15,20H,1-3,7-14,16-17H2,(H,24,28)(H,25,29)
• InChIKey: VAEHWVYETIOGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.524932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7687465
• LogD (pH = 7.4): 0.44236246
• Log P: 0.9462573
• 摩尔折射率: 114.1044 cm^3
• 极化性: 44.179607 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -0.84
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10