N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 560068
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(=O)N(CC(=O)NC2CN(CC3CCCCC3)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O3/c21-16(13-20-9-10-23-17(20)22)18-15-7-4-8-19(12-15)11-14-5-2-1-3-6-14/h14-15H,1-13H2,(H,18,21)
• InChIKey: XJOKLXYTNUFNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.481795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9649266
• LogD (pH = 7.4): -0.53207505
• Log P: 1.3580391
• 摩尔折射率: 87.6927 cm^3
• 极化性: 34.51325 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: 2.85
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5