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

• ChemBase编号: 579505
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C1(=O)N(CC(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)CCO1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C20H28ClN3O3/c1-22(19(25)15-24-11-12-27-20(24)26)13-17-3-2-9-23(14-17)10-8-16-4-6-18(21)7-5-16/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: TYDSSTBTRXTWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.89
• LOG S: -2.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 105.9568 cm^3
• 极化性: 41.10002 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.419153
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1207134
• LogD (pH = 7.4): 0.4208232
• Log P: 2.1293654