N-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 519552
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1c(cc(o1)CN1C(CCNC(=O)C)CCCC1)C1CCCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-15(23)20-11-10-17-9-5-6-12-22(17)14-18-13-19(21-24-18)16-7-3-2-4-8-16/h13,16-17H,2-12,14H2,1H3,(H,20,23)
• InChIKey: XEFCEHXDAYHTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.44
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.12

JChem

• 摩尔折射率: 95.7851 cm^3
• 极化性: 36.970646 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.23891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.071850985
• LogD (pH = 7.4): 1.6964439
• Log P: 2.4360173