2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide

• ChemBase编号: 729826
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18-8-5-6-12-20(18)17-26-15-14-25-23(28)21(26)16-22(27)24-13-7-11-19-9-3-2-4-10-19/h2-6,8-10,12,21H,7,11,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: ONLAILRVNJLKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.29468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5863054
• LogD (pH = 7.4): 2.844742
• Log P: 2.9526446
• 摩尔折射率: 111.6932 cm^3
• 极化性: 43.32171 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8