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

• ChemBase编号: 612107
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1COc1ccccc1)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: CC1(CCCNC1)COc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-21(10-5-11-22-14-21)15-27-19-9-8-16(12-23-19)20-24-18(25-28-20)13-26-17-6-3-2-4-7-17/h2-4,6-9,12,22H,5,10-11,13-15H2,1H3
• InChIKey: JHEVLUUGZPLDIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34075192
• LogD (pH = 7.4): 1.1753112
• Log P: 3.6762273
• 摩尔折射率: 116.2005 cm^3
• 极化性: 41.301426 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.38
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 7