N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 483753
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c1-29(18-20-16-26-10-11-27-20)24(31)15-23-25(32)28-12-13-30(23)17-19-6-5-9-22(14-19)33-21-7-3-2-4-8-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,28,32)
• InChIKey: YYYWLZNKBPKZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.412259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40122616
• LogD (pH = 7.4): 1.0561156
• Log P: 1.0760835
• 摩尔折射率: 123.5975 cm^3
• 极化性: 48.24089 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.38
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8