N-methyl-N-[2-(oxan-4-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 388001
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-25(14-9-20-10-16-29-17-11-20)22(27)18-21-23(28)24-12-15-26(21)13-5-8-19-6-3-2-4-7-19/h2-8,20-21H,9-18H2,1H3,(H,24,28)/b8-5+
• InChIKey: QVJGNQOMFAMXDT-VMPITWQZSA-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-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.29012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87705886
• LogD (pH = 7.4): 1.580447
• Log P: 1.6035137
• 摩尔折射率: 115.8702 cm^3
• 极化性: 44.644703 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: 2.71
• LOG S: -2.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8