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

• ChemBase编号: 609231
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)CC)C1)Cc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)CC
• InChI: InChI=1S/C18H26N2O4/c1-3-19(10-11-21)18(23)15-8-9-17(22)20(13-15)12-14-6-4-5-7-16(14)24-2/h4-7,15,21H,3,8-13H2,1-2H3
• InChIKey: QQCPZKJHFDGYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34120438
• LogD (pH = 7.4): 0.3412047
• Log P: 0.3412047
• 摩尔折射率: 91.5738 cm^3
• 极化性: 35.4277 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.24
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7