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

• ChemBase编号: 457068
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc(on1)CCNC1CCN(CC1)CCC)c1ncccc1
• Canonical SMILES: CCCN1CCC(CC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H25N5O/c1-2-11-22-12-7-14(8-13-22)18-10-6-16-20-17(21-23-16)15-5-3-4-9-19-15/h3-5,9,14,18H,2,6-8,10-13H2,1H3
• InChIKey: MDOZNKLXXYUCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• 别名: 1-propyl-N-[2-(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): -3.5719206
• LogD (pH = 7.4): -1.0038263
• Log P: 2.0606697
• 摩尔折射率: 101.5544 cm^3
• 极化性: 35.49011 Å^3
• 极化表面积: 67.08 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.11
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7