2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase编号: 427347
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCCN1CCOCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCCCCN1CCOCC1
• InChI: InChI=1S/C24H36N4O3/c29-23(25-8-4-1-5-10-27-12-14-31-15-13-27)18-22-24(30)26-9-11-28(22)21-16-19-6-2-3-7-20(19)17-21/h2-3,6-7,21-22H,1,4-5,8-18H2,(H,25,29)(H,26,30)
• InChIKey: LXJJEAIROVQKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.334094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6915987
• LogD (pH = 7.4): 0.49634182
• Log P: 1.1918721
• 摩尔折射率: 121.6228 cm^3
• 极化性: 47.298416 Å^3
• 极化表面积: 73.91 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: 2.12
• LOG S: -1.42
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9