1-(2-methylpropyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 366955
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: n1oc(cc1CNC1CCN(CC1)CC(C)C)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCc1noc(c1)CC(C)C)C
• InChI: InChI=1S/C17H31N3O/c1-13(2)9-17-10-16(19-21-17)11-18-15-5-7-20(8-6-15)12-14(3)4/h10,13-15,18H,5-9,11-12H2,1-4H3
• InChIKey: YPEFSXNVTUTXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-isobutyl-N-[(5-isobutylisoxazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5959872
• LogD (pH = 7.4): 0.11549346
• Log P: 2.7023928
• 摩尔折射率: 88.2444 cm^3
• 极化性: 34.339237 Å^3
• 极化表面积: 41.3 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.12
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7