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

• ChemBase编号: 614742
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-22-20(25)14-19-21(26)23-11-12-24(19)15-16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: XFZORNLQBRXFKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1466954
• LogD (pH = 7.4): 1.8176645
• Log P: 1.8386153
• 摩尔折射率: 103.6728 cm^3
• 极化性: 40.439842 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7