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

• ChemBase编号: 597047
• 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)N(Cc1sccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C16H21N3O3S/c1-18(11-14-3-2-8-23-14)16(21)15-9-13(22-17-15)10-19-6-4-12(20)5-7-19/h2-3,8-9,12,20H,4-7,10-11H2,1H3
• InChIKey: IFQCYVLDHJLKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5450954
• LogD (pH = 7.4): 0.7265114
• Log P: 0.83844596
• 摩尔折射率: 89.6468 cm^3
• 极化性: 33.61266 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -1.56
• LOG S: -1.62
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5