2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 793291
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C16H23N3O3/c1-11-8-12(4-5-14(11)22-3)10-19-7-6-18-16(21)13(19)9-15(20)17-2/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: FERGKEOGGAXBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.980909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.593359
• LogD (pH = 7.4): 0.2978694
• Log P: 0.33727032
• 摩尔折射率: 84.1878 cm^3
• 极化性: 32.566853 Å^3
• 极化表面积: 70.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.47
• 极化表面积: 70.67 Å^2