1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 610144
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)nonc1C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C14H22N4O3/c1-10-13(16-21-15-10)14(20)18-6-2-11(3-7-18)17-8-4-12(19)5-9-17/h11-12,19H,2-9H2,1H3
• InChIKey: AFOPMMIGZJMBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4083185
• LogD (pH = 7.4): -2.7592595
• Log P: -1.2778302
• 摩尔折射率: 78.6953 cm^3
• 极化性: 29.24448 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.5
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2