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

• ChemBase编号: 417773
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-25-11-9-16(10-12-25)22-18-8-7-15(13-21-18)20-23-19(24-27-20)14-26-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3,(H,21,22)
• InChIKey: GEKRBVORRYOUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.231152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22018963
• LogD (pH = 7.4): 1.6127963
• Log P: 2.8285024
• 摩尔折射率: 116.1637 cm^3
• 极化性: 39.915108 Å^3
• 极化表面积: 76.31 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: 1
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6