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

• ChemBase编号: 542913
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H22N2O3S/c1-2-4-13-11-14(18-22-13)17(21)19-8-6-12(7-9-19)16(20)15-5-3-10-23-15/h3,5,10-12,16,20H,2,4,6-9H2,1H3
• InChIKey: RDRXFDYTHBBJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(5-propylisoxazol-3-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): 2.6640682
• LogD (pH = 7.4): 2.664068
• Log P: 2.6640682
• 摩尔折射率: 89.9895 cm^3
• 极化性: 33.841827 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: 1.0
• LOG S: -2.49
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5