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

• ChemBase编号: 630999
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(oc(nn1)CCC)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: CCCc1nnc(o1)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N4O2/c1-2-5-16-19-20-17(23-16)18-14-7-4-9-21(12-14)11-13-6-3-8-15(22)10-13/h3,6,8,10,14,22H,2,4-5,7,9,11-12H2,1H3,(H,18,20)
• InChIKey: ITESTHLTQLYILH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.400623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2645292
• LogD (pH = 7.4): 1.900698
• Log P: 2.1256115
• 摩尔折射率: 92.1431 cm^3
• 极化性: 34.06917 Å^3
• 极化表面积: 74.42 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -1.66
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 6