ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 549078
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)OCC)CCC(NCc2cc(no2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-21-16(20)19-7-5-13(6-8-19)17-11-15-10-14(18-22-15)9-12(2)3/h10,12-13,17H,4-9,11H2,1-3H3
• InChIKey: BPXNFOSGMWYUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(3-isobutylisoxazol-5-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9736472
• LogD (pH = 7.4): 0.75614864
• Log P: 1.6094345
• 摩尔折射率: 85.088 cm^3
• 极化性: 32.8891 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.2
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7