2-(adamantan-1-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 658768
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(noc(c1)C)C1N(C(=O)CC23CC4CC(C3)CC(C2)C4)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N2O2/c1-14-6-18(22-25-14)19-4-2-3-5-23(19)20(24)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h6,15-17,19H,2-5,7-13H2,1H3
• InChIKey: DGVLQQKWSMDMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• Log P: 3.3851943
• 摩尔折射率: 97.1225 cm^3
• 极化性: 37.673534 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3851902
• LogD (pH = 7.4): 3.3851943

Provided by Chembridge

• Log P: 4.03
• LOG S: -5.14
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0