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

• ChemBase编号: 512265
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CN(C)C)(C)C)Cc1c(C)cccc1
• Canonical SMILES: CN(CC(CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C)(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16-8-6-7-9-17(16)13-25-11-10-22-20(27)18(25)12-19(26)23-14-21(2,3)15-24(4)5/h6-9,18H,10-15H2,1-5H3,(H,22,27)(H,23,26)
• InChIKey: RWFHTEDXCGTVIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1520789
• LogD (pH = 7.4): -0.47608247
• Log P: 1.545221
• 摩尔折射率: 109.3684 cm^3
• 极化性: 42.61406 Å^3
• 极化表面积: 64.68 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: 3.01
• LOG S: -0.13
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7