5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 590944
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(8-13-4-7-24-11-13)18-17(22)16-9-15(23-19-16)10-20-5-2-14(21)3-6-20/h4,7,9,11-12,14,21H,2-3,5-6,8,10H2,1H3,(H,18,22)
• InChIKey: KBNZIIVJJDEIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-methyl-2-(3-thienyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19677188
• LogD (pH = 7.4): 1.075437
• Log P: 1.1875666
• 摩尔折射率: 94.1398 cm^3
• 极化性: 35.44248 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.59
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6