3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 864543
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1CN1[C@@H](CCC[C@@H]1C)C)c1cnccc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-11-5-3-6-12(2)19(11)10-14-17-15(18-20-14)13-7-4-8-16-9-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/t11-,12+
• InChIKey: VKMJHEUYGVNCSE-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16396219
• LogD (pH = 7.4): 1.9405358
• Log P: 2.6298773
• 摩尔折射率: 88.7776 cm^3
• 极化性: 30.349121 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.1
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3