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

• ChemBase编号: 697428
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-23(16-18-8-13-27-14-9-18)20(25)15-19-21(26)22-10-12-24(19)11-7-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,26)
• InChIKey: ZGPWCAPWLAPZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50841045
• LogD (pH = 7.4): 0.79367244
• Log P: 0.9156443
• 摩尔折射率: 105.6286 cm^3
• 极化性: 41.055252 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7