2-[3-(methoxymethyl)piperidin-1-yl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 671330
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1c1cnc(N2CC(COC)CCC2)cc1)c1c(C)cccc1
• Canonical SMILES: COCC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-4-8-18(15)20-23-21(27-24-20)17-9-10-19(22-12-17)25-11-5-7-16(13-25)14-26-2/h3-4,6,8-10,12,16H,5,7,11,13-14H2,1-2H3
• InChIKey: SEPDJHDKSMLXIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.599501
• LogD (pH = 7.4): 4.6818075
• Log P: 4.6829696
• 摩尔折射率: 128.0079 cm^3
• 极化性: 40.856033 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.6
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4