3-hydroxy-1-(2-phenylethyl)-3-{[(1H-1,2,4-triazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 586853
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C1(=O)C(O)(CNCc2nc[nH]n2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c23-16-17(24,12-18-11-15-19-13-20-21-15)8-4-9-22(16)10-7-14-5-2-1-3-6-14/h1-3,5-6,13,18,24H,4,7-12H2,(H,19,20,21)
• InChIKey: AAIYFAZMIALUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[(1H-1,2,4-triazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{[(1H-1,2,4-triazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[(1H-1,2,4-triazol-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.77967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38148224
• LogD (pH = 7.4): 0.52238894
• Log P: 0.5826929
• 摩尔折射率: 92.2893 cm^3
• 极化性: 35.057377 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.01
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7