2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 340102
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C25H29N5O3/c31-24(26-11-5-14-30-15-6-12-28-30)18-23-25(32)27-13-16-29(23)19-20-7-4-10-22(17-20)33-21-8-2-1-3-9-21/h1-4,6-10,12,15,17,23H,5,11,13-14,16,18-19H2,(H,26,31)(H,27,32)
• InChIKey: AVVATOINNAYQNT-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-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.687759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0792918
• LogD (pH = 7.4): 1.7503943
• Log P: 1.771348
• 摩尔折射率: 136.782 cm^3
• 极化性: 48.68603 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 10