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

• ChemBase编号: 459725
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C17H25N3O3/c1-11-12(2)15(23-4)6-5-13(11)10-20-8-7-19-17(22)14(20)9-16(21)18-3/h5-6,14H,7-10H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: WIGHPZMAHMFOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-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: 14.060917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29693037
• LogD (pH = 7.4): 0.78437537
• Log P: 0.8506917
• 摩尔折射率: 89.229 cm^3
• 极化性: 34.328835 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: 0.15
• LOG S: -2.97
• 极化表面积: 70.67 Å^2