4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase编号: 499932
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(onc1CC1CCN(CC1)CCC)c1cc(ncc1)N
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1ccnc(c1)N
• InChI: InChI=1S/C16H23N5O/c1-2-7-21-8-4-12(5-9-21)10-15-19-16(22-20-15)13-3-6-18-14(17)11-13/h3,6,11-12H,2,4-5,7-10H2,1H3,(H2,17,18)
• InChIKey: JHHHMNVPCGBFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: 4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: 4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0449123
• LogD (pH = 7.4): 0.40992147
• Log P: 2.4275613
• 摩尔折射率: 98.8311 cm^3
• 极化性: 33.253075 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.81
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5