2-{2-chloro-4-[(3-acetamidopiperidin-1-yl)methyl]-6-methoxyphenoxy}acetamide

• ChemBase编号: 828469
• 分子式: C17H24ClN3O4
• 平均质量: 369.84316
• 单一同位素质量: 369.14553394
• SMILES: c1(c(cc(cc1OC)CN1CC(NC(=O)C)CCC1)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN2CCCC(C2)NC(=O)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C17H24ClN3O4/c1-11(22)20-13-4-3-5-21(9-13)8-12-6-14(18)17(15(7-12)24-2)25-10-16(19)23/h6-7,13H,3-5,8-10H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: NTFJWCUKMCQEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(3-acetamidopiperidin-1-yl)methyl]-6-methoxyphenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-4-[(3-acetamidopiperidin-1-yl)methyl]-6-methoxyphenoxy}acetamide
• 别名: 2-(4-{[3-(acetylamino)piperidin-1-yl]methyl}-2-chloro-6-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.128295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88317776
• LogD (pH = 7.4): 0.27909893
• Log P: 0.36181274
• 摩尔折射率: 94.8435 cm^3
• 极化性: 37.1099 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.39
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7