N-ethyl-2-{4-[(4-hydroxy-2,6-dimethylphenyl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 473235
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(cc(cc1C)O)C)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C17H27N3O2/c1-4-18-17(22)12-20-7-5-19(6-8-20)11-16-13(2)9-15(21)10-14(16)3/h9-10,21H,4-8,11-12H2,1-3H3,(H,18,22)
• InChIKey: MSSFOBVBNBFLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(4-hydroxy-2,6-dimethylphenyl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(4-hydroxy-2,6-dimethylphenyl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-[4-(4-hydroxy-2,6-dimethylbenzyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.741919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5232718
• LogD (pH = 7.4): 1.2014045
• Log P: 1.6381311
• 摩尔折射率: 90.2662 cm^3
• 极化性: 34.56442 Å^3
• 极化表面积: 55.81 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: 1.36
• LOG S: -2.01
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5