1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 474679
• 分子式: C20H22N2O2S2
• 平均质量: 386.53088
• 单一同位素质量: 386.11226995
• SMILES: n1c(oc(c1CN1CC(C(=O)c2c(ccs2)C)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)C(=O)c1sccc1C)c1cccs1
• InChI: InChI=1S/C20H22N2O2S2/c1-13-7-10-26-19(13)18(23)15-5-3-8-22(11-15)12-16-14(2)24-20(21-16)17-6-4-9-25-17/h4,6-7,9-10,15H,3,5,8,11-12H2,1-2H3
• InChIKey: OHUBVPISARBQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (3-methyl-2-thienyl)(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• 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
• Acid pKa: 15.57767
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0607445
• LogD (pH = 7.4): 4.2579904
• Log P: 4.3490453
• 摩尔折射率: 115.9052 cm^3
• 极化性: 40.789116 Å^3

Provided by Chembridge

• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.24