[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase编号: 469713
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)c(onc1CC)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)onc1CC)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-3-18-19(16(2)26-22-18)20(25)23-13-7-11-21(14-23,15-24)12-10-17-8-5-4-6-9-17/h4-6,8-9,24H,3,7,10-15H2,1-2H3
• InChIKey: ZTLOOZDMPHVOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.002754
• LogD (pH = 7.4): 3.002761
• Log P: 3.002761
• 摩尔折射率: 102.8233 cm^3
• 极化性: 38.662792 Å^3
• 极化表面积: 66.57 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: 2.36
• LOG S: -4.63
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5