N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 860313
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H29N3O2/c1-17-8-9-18(2)20(14-17)16-25-22(27)15-21-23(28)24-11-13-26(21)12-10-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: IVRFJXKIXQOYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-(2,5-dimethylbenzyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.307132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6078566
• LogD (pH = 7.4): 2.9021704
• Log P: 3.0214972
• 摩尔折射率: 112.1334 cm^3
• 极化性: 43.165447 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7