5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyridin-2-amine

• ChemBase编号: 723596
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(onc1COC)c1cnc(N(CCN2C(C)CCCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-6-4-5-9-23(14)11-10-22(2)17-8-7-15(12-19-17)18-20-16(13-24-3)21-25-18/h7-8,12,14H,4-6,9-11,13H2,1-3H3
• InChIKey: WKDOCJSPZBYDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3304665
• LogD (pH = 7.4): 1.3388348
• Log P: 2.9290962
• 摩尔折射率: 110.0186 cm^3
• 极化性: 37.704895 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.55
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7