1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 785740
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(noc(c1)C)C1N(C(=O)Cc2nc(sc2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-7-13(17-20-10)14-5-3-4-6-18(14)15(19)8-12-9-21-11(2)16-12/h7,9,14H,3-6,8H2,1-2H3
• InChIKey: TUVXIIPBFMTASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-(5-methyl-3-isoxazolyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8501272
• LogD (pH = 7.4): 1.8514684
• Log P: 1.8514856
• 摩尔折射率: 80.8277 cm^3
• 极化性: 30.628418 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.23
• LOG S: -2.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3