(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 528134
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2nc(no2)c2ccccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N7O/c18-10-14-11-24(22-20-14)15-6-8-23(9-7-15)12-16-19-17(21-25-16)13-4-2-1-3-5-13/h1-5,11,15H,6-10,12,18H2
• InChIKey: CASNBKSPUUYAPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0777721
• LogD (pH = 7.4): 0.10859806
• Log P: 1.2059685
• 摩尔折射率: 116.6875 cm^3
• 极化性: 36.373814 Å^3
• 极化表面积: 98.89 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.74
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 5