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

• ChemBase编号: 731259
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1COC)c1cnc(N2CCC(CC2)C(C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCC(CC1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)13-6-8-21(9-7-13)16-5-4-14(10-18-16)17-19-15(11-22-3)20-23-17/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: DBOFTAIARWRWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4696674
• LogD (pH = 7.4): 3.552662
• Log P: 3.5538352
• 摩尔折射率: 101.2789 cm^3
• 极化性: 34.33709 Å^3

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.7