2-[methyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase编号: 701731
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(cc(n1)CN(CC(c1ccccc1)O)C)C1CCNCC1
• Canonical SMILES: OC(c1ccccc1)CN(Cc1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H25N5O/c1-21(13-17(23)14-5-3-2-4-6-14)11-15-12-22(20-19-15)16-7-9-18-10-8-16/h2-6,12,16-18,23H,7-11,13H2,1H3
• InChIKey: HQAMOIFRESIYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl})amino]-1-phenylethanol
• 别名: 2-{methyl[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]amino}-1-phenylethanol

理论计算性质

JChem

• 摩尔折射率: 102.0704 cm^3
• 极化性: 35.28207 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.111477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9041266
• LogD (pH = 7.4): -1.9591112
• Log P: 0.7809951

Provided by Chembridge

• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -0.47