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

• ChemBase编号: 415224
• 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)N)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: Cc1c(CN2CCNC(=O)C2CC(=O)N)ccc(c1C)OC
• InChI: InChI=1S/C16H23N3O3/c1-10-11(2)14(22-3)5-4-12(10)9-19-7-6-18-16(21)13(19)8-15(17)20/h4-5,13H,6-9H2,1-3H3,(H2,17,20)(H,18,21)
• InChIKey: VDCSOSUNJNKKBO-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}acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.011421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4899796
• LogD (pH = 7.4): 0.56524664
• Log P: 0.62701565
• 摩尔折射率: 84.3323 cm^3
• 极化性: 32.491352 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.39
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5