5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine

• ChemBase编号: 676056
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-4-16(5-3-1)25-13-18-23-19(26-24-18)14-6-7-17(21-12-14)22-15-8-10-20-11-9-15/h1-7,12,15,20H,8-11,13H2,(H,21,22)
• InChIKey: DSSKCLKLVFOMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.23236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0320168
• LogD (pH = 7.4): -0.096731424
• Log P: 2.4205468
• 摩尔折射率: 110.869 cm^3
• 极化性: 38.07411 Å^3
• 极化表面积: 85.1 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: 6
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.54
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6