2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 436950
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C1(CC(=O)N(CCC2CCOCC2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)C1CCCC1
• InChI: InChI=1S/C19H33N3O3/c1-21(10-6-15-7-12-25-13-8-15)18(23)14-17-19(24)20-9-11-22(17)16-4-2-3-5-16/h15-17H,2-14H2,1H3,(H,20,24)
• InChIKey: KFHGHHXFSJYRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.344589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4014251
• LogD (pH = 7.4): 0.24971852
• Log P: 0.6238268
• 摩尔折射率: 97.3522 cm^3
• 极化性: 38.18652 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: 1.72
• LOG S: -1.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6