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

• ChemBase编号: 742722
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)NC2CN(Cc3sccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S/c1-11-14(16-10-20-11)15(19)17-12-4-2-6-18(8-12)9-13-5-3-7-21-13/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,17,19)
• InChIKey: LLLHWFYJFFSUDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42241505
• LogD (pH = 7.4): 1.2631171
• Log P: 1.6964288
• 摩尔折射率: 82.253 cm^3
• 极化性: 31.048317 Å^3
• 极化表面积: 58.37 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: 1.03
• LOG S: -2.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4