1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 501174
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(oc(c1CN1CC(C(=O)CC)CCC1)C)c1sccc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H22N2O2S/c1-3-15(20)13-6-4-8-19(10-13)11-14-12(2)21-17(18-14)16-7-5-9-22-16/h5,7,9,13H,3-4,6,8,10-11H2,1-2H3
• InChIKey: RYCWXSYFEHHOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propan-1-one
• 别名: 1-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.112974
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5354061
• LogD (pH = 7.4): 3.0013144
• Log P: 3.198665
• 摩尔折射率: 98.335 cm^3
• 极化性: 34.465607 Å^3
• 极化表面积: 46.34 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.13
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4