{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 771362
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(onc1C)C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)noc1C)CC=C(C)C
• InChI: InChI=1S/C17H28N2O2/c1-13(2)6-8-17(12-20)7-5-9-19(11-17)10-16-14(3)18-21-15(16)4/h6,20H,5,7-12H2,1-4H3
• InChIKey: FCKUOFPDRVOQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6633009
• LogD (pH = 7.4): 1.1005002
• Log P: 2.1378338
• 摩尔折射率: 87.7719 cm^3
• 极化性: 33.10512 Å^3
• 极化表面积: 49.5 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: 2.63
• LOG S: -2.57
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5