1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 636302
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)OCC2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCN1CCOC1=O
• InChI: InChI=1S/C19H24ClN3O4/c20-16-4-1-14(2-5-16)7-9-23-13-15(3-6-17(23)24)18(25)21-8-10-22-11-12-27-19(22)26/h1-2,4-5,15H,3,6-13H2,(H,21,25)
• InChIKey: UTJFFTQNVAKKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.141907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1945047
• LogD (pH = 7.4): 1.1945049
• Log P: 1.1945049
• 摩尔折射率: 100.6777 cm^3
• 极化性: 39.08074 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.18
• LOG S: -3.12
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7