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

• ChemBase编号: 736224
• 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)NCCc1nccnc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C25H27N5O3/c31-24(28-10-9-20-17-26-11-12-27-20)16-23-25(32)29-13-14-30(23)18-19-5-4-8-22(15-19)33-21-6-2-1-3-7-21/h1-8,11-12,15,17,23H,9-10,13-14,16,18H2,(H,28,31)(H,29,32)
• InChIKey: FAAIAXOYZPDZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39749467
• LogD (pH = 7.4): 1.0684613
• Log P: 1.0894202
• 摩尔折射率: 123.4002 cm^3
• 极化性: 48.242317 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.34
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9