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

• ChemBase编号: 729589
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H22N2O3S/c1-11(2)16-14(18-10-22-16)17(21)19-7-5-12(6-8-19)15(20)13-4-3-9-23-13/h3-4,9-12,15,20H,5-8H2,1-2H3
• InChIKey: RNPHJNGNGMUIDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1618183
• LogD (pH = 7.4): 2.1618183
• Log P: 2.1618185
• 摩尔折射率: 89.1275 cm^3
• 极化性: 33.83844 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.37
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4