2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pentan-3-yl)acetamide

• ChemBase编号: 537601
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(CC(=O)N(C(CC)CC)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CC)CC
• InChI: InChI=1S/C22H33N3O2/c1-4-18(5-2)24(6-3)21(26)15-20-22(27)23-11-12-25(20)19-13-16-9-7-8-10-17(16)14-19/h7-10,18-20H,4-6,11-15H2,1-3H3,(H,23,27)
• InChIKey: IJNQBNZGIPJQSM-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-ethyl-N-(pentan-3-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pentan-3-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-(1-ethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.54367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2151228
• LogD (pH = 7.4): 2.6095843
• Log P: 2.7687488
• 摩尔折射率: 108.2789 cm^3
• 极化性: 42.12281 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7