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

• ChemBase编号: 665154
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)nonc1C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C13H21N3O4/c1-10-11(15-20-14-10)12(18)16-6-3-4-13(8-16,9-17)5-7-19-2/h17H,3-9H2,1-2H3
• InChIKey: CBOCXBKLPACBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6591108
• LogD (pH = 7.4): -0.6591108
• Log P: -0.6591108
• 摩尔折射率: 73.5872 cm^3
• 极化性: 27.343931 Å^3
• 极化表面积: 88.69 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: -0.1
• LOG S: -2.49
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5