2-[methyl({[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 718228
• 分子式: C13H25N5O
• 平均质量: 267.3705
• 单一同位素质量: 267.20591045
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C)C
• InChI: InChI=1S/C13H25N5O/c1-16-6-4-11(5-7-16)13-15-14-12(18(13)3)10-17(2)8-9-19/h11,19H,4-10H2,1-3H3
• InChIKey: CEPLXAXZRNYBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amino]ethanol
• 别名: 2-(methyl{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7263856
• LogD (pH = 7.4): -2.1018384
• Log P: -0.947848
• 摩尔折射率: 78.4547 cm^3
• 极化性: 29.307827 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.26
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5