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

• ChemBase编号: 842443
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1C1CCN(Cc2c(nccc2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-17-16(7-4-10-21-17)13-24-11-8-15(9-12-24)19-22-18(23-25-19)14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H2,20,21)
• InChIKey: HJRLYYMCRISVTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7007465
• LogD (pH = 7.4): 2.5053177
• Log P: 3.1189005
• 摩尔折射率: 109.7218 cm^3
• 极化性: 37.31506 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.94
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4