2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase编号: 588175
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CC(=O)N(C2CCOCC2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-23(17-6-10-27-11-7-17)20(25)14-19-21(26)22-8-9-24(19)18-12-15-4-2-3-5-16(15)13-18/h2-5,17-19H,6-14H2,1H3,(H,22,26)
• InChIKey: QIZFUKXESDHHHB-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-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.320677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0678954
• LogD (pH = 7.4): 0.37226334
• Log P: 0.5546991
• 摩尔折射率: 103.7904 cm^3
• 极化性: 40.251263 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4