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

• ChemBase编号: 679062
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)c(onc1CC)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)onc1CC)CC=C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-5-15-16(14(4)23-19-15)17(22)20-10-6-8-18(11-20,12-21)9-7-13(2)3/h7,21H,5-6,8-12H2,1-4H3
• InChIKey: ZJVGDZKUMJGZEC-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-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1949582
• LogD (pH = 7.4): 2.1949651
• Log P: 2.1949651
• 摩尔折射率: 92.7279 cm^3
• 极化性: 34.43735 Å^3
• 极化表面积: 66.57 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: 1.84
• LOG S: -3.11
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5