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

• ChemBase编号: 440492
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)OCC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCN1CCOC1=O
• InChI: InChI=1S/C18H29N3O4/c22-16-7-6-15(13-21(16)12-14-4-2-1-3-5-14)17(23)19-8-9-20-10-11-25-18(20)24/h14-15H,1-13H2,(H,19,23)
• InChIKey: QNMOCDVMPSPBCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.63933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69160897
• LogD (pH = 7.4): 0.69160914
• Log P: 0.6916092
• 摩尔折射率: 92.2503 cm^3
• 极化性: 36.079884 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6