N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 424015
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CN1CCCCC1=O)O
• InChI: InChI=1S/C17H24N2O5/c1-23-14-5-4-6-15(9-14)24-12-13(20)10-18-16(21)11-19-8-3-2-7-17(19)22/h4-6,9,13,20H,2-3,7-8,10-12H2,1H3,(H,18,21)
• InChIKey: JBESKGOJJIUZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.027742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16060443
• LogD (pH = 7.4): -0.1606045
• Log P: -0.1606044
• 摩尔折射率: 87.537 cm^3
• 极化性: 34.30336 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.05
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8