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

• ChemBase编号: 538875
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O3/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/h3-10,14,20H,2,11-13,15-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: PBHPKGKJRNLERY-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-propylacetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-propylacetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.849644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6692181
• LogD (pH = 7.4): 2.3401883
• Log P: 2.3611376
• 摩尔折射率: 108.1968 cm^3
• 极化性: 42.281578 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: 2.37
• LOG S: -4.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8