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

• ChemBase编号: 441331
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(noc1CN1CCC(N2CC(O)CCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c20-15-5-3-14(4-6-15)19-21-18(26-22-19)13-23-10-7-16(8-11-23)24-9-1-2-17(25)12-24/h3-6,16-17,25H,1-2,7-13H2
• InChIKey: HAQCMVVWWNMKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[3-(4-chlorophenyl)-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): -1.2596163
• LogD (pH = 7.4): 0.36931658
• Log P: 2.5895329
• 摩尔折射率: 113.7143 cm^3
• 极化性: 40.061153 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.69
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4