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

• ChemBase编号: 652046
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(CC(=O)N(CCC2CCOCC2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-25(10-6-17-7-12-29-13-8-17)22(27)16-21-23(28)24-9-11-26(21)20-14-18-4-2-3-5-19(18)15-20/h2-5,17,20-21H,6-16H2,1H3,(H,24,28)
• InChIKey: VMJGSMVTHLFSPV-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-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.320298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31659496
• LogD (pH = 7.4): 1.1708448
• Log P: 1.3819149
• 摩尔折射率: 113.2864 cm^3
• 极化性: 43.930286 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6