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

• ChemBase编号: 590968
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-2-11-23-21(26)15-20-22(27)24-12-13-25(20)16-17-7-6-10-19(14-17)28-18-8-4-3-5-9-18/h2-10,14,20H,1,11-13,15-16H2,(H,23,26)(H,24,27)
• InChIKey: PTCSXUVJODTARJ-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-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.813978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4973614
• LogD (pH = 7.4): 2.190663
• Log P: 2.2130573
• 摩尔折射率: 108.0869 cm^3
• 极化性: 42.040707 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -2.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8