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

• ChemBase编号: 602542
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(onc1C)c1cnc(NC2CN(Cc3ncccc3)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-14-22-19(26-24-14)15-7-8-18(21-11-15)23-17-6-4-10-25(13-17)12-16-5-2-3-9-20-16/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,23)
• InChIKey: RQIATRGJUFYTDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.515385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71230376
• LogD (pH = 7.4): 2.1931112
• Log P: 2.3940356
• 摩尔折射率: 111.9143 cm^3
• 极化性: 38.259266 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.19
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5