N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 489535
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)nocc1
• Canonical SMILES: O=C(c1ccon1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H21N3O2S/c18-14(13-3-8-19-16-13)15-11-1-6-17(7-2-11)12-4-9-20-10-5-12/h3,8,11-12H,1-2,4-7,9-10H2,(H,15,18)
• InChIKey: YRTPSUNWKGIUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.437608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6421528
• LogD (pH = 7.4): -1.2030741
• Log P: 0.67742425
• 摩尔折射率: 81.0073 cm^3
• 极化性: 30.726688 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3