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

• ChemBase编号: 564719
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H22N2O3S/c1-11(2)13-10-14(22-18-13)17(21)19-7-5-12(6-8-19)16(20)15-4-3-9-23-15/h3-4,9-12,16,20H,5-8H2,1-2H3
• InChIKey: VLDFQXWXEGCZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: [1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}(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): 2.4064584
• LogD (pH = 7.4): 2.4064589
• Log P: 2.4064589
• 摩尔折射率: 89.7572 cm^3
• 极化性: 33.83915 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: 0.62
• LOG S: -2.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4