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

• ChemBase编号: 343941
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C23H29N3O3/c1-3-25(4-2)22(27)16-21-23(28)24-13-14-26(21)17-18-9-8-12-20(15-18)29-19-10-6-5-7-11-19/h5-12,15,21H,3-4,13-14,16-17H2,1-2H3,(H,24,28)
• InChIKey: ZUEZFYNCNBWZHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.913912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7323897
• LogD (pH = 7.4): 2.3984573
• Log P: 2.4190993
• 摩尔折射率: 113.3181 cm^3
• 极化性: 44.12372 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8