N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 834836
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-24(12-7-19-9-15-28-16-10-19)21(26)17-20-22(27)23-11-14-25(20)13-8-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,27)
• InChIKey: SHSSPTQJFYIOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14179555
• LogD (pH = 7.4): 1.1602865
• Log P: 1.2822592
• 摩尔折射率: 110.3066 cm^3
• 极化性: 42.89552 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -1.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8