3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 326079
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)O)(CCC2)CCOC)cc1
• Canonical SMILES: COCCC1(CCCN(C1)c1ccc(cn1)c1onc(n1)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-12-19-15(25-20-12)13-4-5-14(18-10-13)21-8-3-6-17(11-21,16(22)23)7-9-24-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: OJYHSOJGMCKCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.4061337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3241338
• LogD (pH = 7.4): -0.3792874
• Log P: 1.5885385
• 摩尔折射率: 102.9951 cm^3
• 极化性: 34.835697 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6