5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methylpiperidin-3-yl)methoxy]pyridine

• ChemBase编号: 586578
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1COC)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)OCC1(C)CCCNC1
• InChI: InChI=1S/C16H22N4O3/c1-16(6-3-7-17-10-16)11-22-14-5-4-12(8-18-14)15-19-13(9-21-2)20-23-15/h4-5,8,17H,3,6-7,9-11H2,1-2H3
• InChIKey: XYSFEHZMWZUNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methylpiperidin-3-yl)methoxy]pyridine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methyl-3-piperidinyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3769574
• LogD (pH = 7.4): -0.5423981
• Log P: 1.958518
• 摩尔折射率: 96.6918 cm^3
• 极化性: 33.579586 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.68
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5