N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 619329
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C25H27N5O3/c1-18-14-28-20(15-27-18)16-29-24(31)13-23-25(32)26-10-11-30(23)17-19-6-5-9-22(12-19)33-21-7-3-2-4-8-21/h2-9,12,14-15,23H,10-11,13,16-17H2,1H3,(H,26,32)(H,29,31)
• InChIKey: SBFWDKGZCKZKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.215597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33741823
• LogD (pH = 7.4): 0.9653846
• Log P: 0.9837777
• 摩尔折射率: 123.2923 cm^3
• 极化性: 48.165146 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 2.96
• LOG S: -3.7
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8