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

• ChemBase编号: 695643
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1nc(cn1CC1CNCCC1)CN(Cc1cc(O)ccc1)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCNC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H25N5O/c1-21(10-14-4-2-6-17(23)8-14)12-16-13-22(20-19-16)11-15-5-3-7-18-9-15/h2,4,6,8,13,15,18,23H,3,5,7,9-12H2,1H3
• InChIKey: IFIOCFGIWFENMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.366927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4493694
• LogD (pH = 7.4): -1.0479077
• Log P: 0.6248484
• 摩尔折射率: 102.808 cm^3
• 极化性: 35.268433 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -0.46
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6