ethyl 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 794252
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: n1c(oc(c1CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)C)c1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H30N4O3S/c1-3-27-21(26)25-11-9-24(10-12-25)17-6-4-8-23(14-17)15-18-16(2)28-20(22-18)19-7-5-13-29-19/h5,7,13,17H,3-4,6,8-12,14-15H2,1-2H3
• InChIKey: QGGJOZXIBQOTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12175903
• LogD (pH = 7.4): 1.8755772
• Log P: 2.4738076
• 摩尔折射率: 123.8529 cm^3
• 极化性: 44.474358 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.37
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4