N-ethyl-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 477392
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)N(CCOC)CC)C1)Cc1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)CC
• InChI: InChI=1S/C19H28N2O4/c1-4-20(11-12-24-2)19(23)16-9-10-18(22)21(14-16)13-15-7-5-6-8-17(15)25-3/h5-8,16H,4,9-14H2,1-3H3
• InChIKey: CWDAPSUZWNGMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-1-(2-methoxybenzyl)-N-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9843309
• LogD (pH = 7.4): 0.9843312
• Log P: 0.98433125
• 摩尔折射率: 96.325 cm^3
• 极化性: 37.335606 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8