{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 658957
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(onc(c1)CC)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1onc(c1)CC)CC=C(C)C
• InChI: InChI=1S/C17H28N2O2/c1-4-15-10-16(21-18-15)11-19-9-5-7-17(12-19,13-20)8-6-14(2)3/h6,10,20H,4-5,7-9,11-13H2,1-3H3
• InChIKey: ZBXIFSYBZQCSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(3-ethyl-5-isoxazolyl)methyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10867264
• LogD (pH = 7.4): 1.8707778
• Log P: 2.5588093
• 摩尔折射率: 87.1266 cm^3
• 极化性: 33.18309 Å^3
• 极化表面积: 49.5 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: 2.7
• LOG S: -2.63
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6