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

• ChemBase编号: 538957
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1sc(cc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O3S/c1-11-2-3-14(23-11)9-17-16(21)15-8-13(22-18-15)10-19-6-4-12(20)5-7-19/h2-3,8,12,20H,4-7,9-10H2,1H3,(H,17,21)
• InChIKey: FYULFFVVVBLWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxy-1-piperidinyl)methyl]-N-[(5-methyl-2-thienyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.088212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12367486
• LogD (pH = 7.4): 1.1485052
• Log P: 1.2606307
• 摩尔折射率: 89.8064 cm^3
• 极化性: 33.53585 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -3.31
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5