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

• ChemBase编号: 701526
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: n1c(oc(c1CN1CC(COC)CCC1)C)c1sccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H22N2O2S/c1-12-14(17-16(20-12)15-6-4-8-21-15)10-18-7-3-5-13(9-18)11-19-2/h4,6,8,13H,3,5,7,9-11H2,1-2H3
• InChIKey: PTAPIHVBXMADAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.026617935
• LogD (pH = 7.4): 1.77768
• Log P: 2.402829
• 摩尔折射率: 95.1238 cm^3
• 极化性: 33.2434 Å^3
• 极化表面积: 38.5 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: 2.4
• LOG S: -2.95
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4