N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 820015
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C17H23ClN2O4/c1-12-8-14(5-6-15(12)18)24-11-13(21)9-19-16(22)10-20-7-3-2-4-17(20)23/h5-6,8,13,21H,2-4,7,9-11H2,1H3,(H,19,22)
• InChIKey: IABPNBOUALCWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.947752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.114533
• LogD (pH = 7.4): 1.1145328
• Log P: 1.114533
• 摩尔折射率: 90.9198 cm^3
• 极化性: 35.42601 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7