2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 780083
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CCC)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H22N4O2/c1-2-6-15-19-16(23-20-15)12-21-10-5-7-13(11-21)17(22)14-8-3-4-9-18-14/h3-4,8-9,13H,2,5-7,10-12H2,1H3
• InChIKey: IYDXPOCTHLXMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.381616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7053738
• LogD (pH = 7.4): 2.4369183
• Log P: 2.461955
• 摩尔折射率: 87.9122 cm^3
• 极化性: 33.335224 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.11
• LOG S: -1.8
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4