(3-propyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 708707
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nnc(o1)CN1CC(CO)(CCC1)CCC)c1cnccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-2-6-17(13-22)7-4-9-21(12-17)11-15-19-20-16(23-15)14-5-3-8-18-10-14/h3,5,8,10,22H,2,4,6-7,9,11-13H2,1H3
• InChIKey: RQRVYNPHQKPODX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0679609
• LogD (pH = 7.4): 0.59310925
• Log P: 0.97805256
• 摩尔折射率: 99.7864 cm^3
• 极化性: 34.65502 Å^3
• 极化表面积: 75.28 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: 1.13
• LOG S: -1.46
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6