2-(5-methyl-1,2-oxazol-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 433932
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-10-17(23-26-13)19-8-3-4-9-24(19)20(25)22-16-7-5-6-15(11-16)18-12-27-14(2)21-18/h5-7,10-12,19H,3-4,8-9H2,1-2H3,(H,22,25)
• InChIKey: QQUXSZOLIAXLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.571603
• LogD (pH = 7.4): 3.5720634
• Log P: 3.5720701
• 摩尔折射率: 106.3738 cm^3
• 极化性: 40.800186 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3