N-[2-methyl-2-(morpholin-4-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 833286
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCOCC1)(C)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-4-6-18(7-5-17)15-25-9-8-23-21(28)19(25)14-20(27)24-16-22(2,3)26-10-12-29-13-11-26/h4-7,19H,8-16H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: WHZNYSTWQUZODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-methyl-2-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.326952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4348037
• LogD (pH = 7.4): 0.83495945
• Log P: 0.9922373
• 摩尔折射率: 113.8752 cm^3
• 极化性: 44.4203 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -0.48
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7