N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase编号: 458465
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)N(CCOc2c(CC)cccc2)C)CCC1
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-3-14-7-4-5-9-16(14)24-12-11-20(2)17(22)15-8-6-10-21(13-15)18(19)23/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H2,19,23)
• InChIKey: VYVWYKUFJSNJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(2-ethylphenoxy)ethyl]-N3-methylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(2-ethylphenoxy)ethyl]-N~3~-methylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.703345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5549853
• LogD (pH = 7.4): 1.5549855
• Log P: 1.5549855
• 摩尔折射率: 92.9739 cm^3
• 极化性: 35.862103 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.34
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6