2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-methylpropyl)acetamide

• ChemBase编号: 648326
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)13-25(14-17(3)4)21(26)12-20-22(27)23-10-11-24(20)15-19-8-6-18(5)7-9-19/h6-9,16-17,20H,10-15H2,1-5H3,(H,23,27)
• InChIKey: YSSMYEKUPFIJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.605331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1335564
• LogD (pH = 7.4): 3.1514456
• Log P: 3.207224
• 摩尔折射率: 110.1097 cm^3
• 极化性: 42.93066 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 52.65 Å^2