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

• ChemBase编号: 829448
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(noc1CNC1CCN(CC1)CC(C)C)c1cnccc1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)12-22-8-5-15(6-9-22)19-11-16-20-17(21-23-16)14-4-3-7-18-10-14/h3-4,7,10,13,15,19H,5-6,8-9,11-12H2,1-2H3
• InChIKey: WAPWYKKNRQMBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1898155
• LogD (pH = 7.4): -0.6200775
• Log P: 1.8636767
• 摩尔折射率: 101.6986 cm^3
• 极化性: 35.560616 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.7
• LOG S: -2.8
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6