2-(1-ethyl-3-oxopiperazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 600364
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(C(=O)NCCN1CC)CC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C18H25N3O2/c1-2-21-11-10-19-18(23)16(21)12-17(22)20-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,15-16H,2,5,7,9-12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: SSJFHUJBEVYEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(1-ethyl-3-oxo-2-piperazinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.304401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.078270085
• LogD (pH = 7.4): 1.2436835
• Log P: 1.327121
• 摩尔折射率: 89.6138 cm^3
• 极化性: 34.831226 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -1.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3