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

• ChemBase编号: 608404
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(noc1C(NC1CCN(CC1)CC(C)C)C)c1ncccc1
• Canonical SMILES: CC(CN1CCC(CC1)NC(c1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)12-23-10-7-15(8-11-23)20-14(3)18-21-17(22-24-18)16-6-4-5-9-19-16/h4-6,9,13-15,20H,7-8,10-12H2,1-3H3
• InChIKey: TZUCCLHYKCSKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3148792
• LogD (pH = 7.4): 0.41636023
• Log P: 2.7752857
• 摩尔折射率: 105.8205 cm^3
• 极化性: 37.411613 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: 2.63
• LOG S: -2.84
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6