N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 720623
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C1(=O)N(CC(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c18-14-5-3-13(4-6-14)10-20-7-1-2-15(11-20)19-16(22)12-21-8-9-24-17(21)23/h3-6,15H,1-2,7-12H2,(H,19,22)
• InChIKey: SIGSPCGNKUCOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.561234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14015467
• LogD (pH = 7.4): 1.3556111
• Log P: 1.5722736
• 摩尔折射率: 91.3651 cm^3
• 极化性: 35.672184 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5