(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 472304
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(cc(o1)CN1CCC(C(c2sccc2)O)CC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H24N2O2S/c1-12(2)15-10-14(21-18-15)11-19-7-5-13(6-8-19)17(20)16-4-3-9-22-16/h3-4,9-10,12-13,17,20H,5-8,11H2,1-2H3
• InChIKey: YVSDAXJCFSEGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0883832
• LogD (pH = 7.4): 2.7128985
• Log P: 3.0498633
• 摩尔折射率: 89.4281 cm^3
• 极化性: 34.31143 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: 2.13
• LOG S: -2.35
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5