1-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 446300
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CC1CC1)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H28N4O2/c22-15-2-1-7-21(11-15)14-5-8-20(9-6-14)12-17-18-16(19-23-17)10-13-3-4-13/h13-15,22H,1-12H2
• InChIKey: XXZCPIUMSQINPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5769436
• LogD (pH = 7.4): -1.1288545
• Log P: 1.0887108
• 摩尔折射率: 90.0971 cm^3
• 极化性: 34.479073 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.52
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5