2-{[methyl({[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase编号: 494889
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(Cc1c(O)cccc1)C
• Canonical SMILES: CN(Cc1nnc(n1c1ccccc1)CC1CCNCC1)Cc1ccccc1O
• InChI: InChI=1S/C23H29N5O/c1-27(16-19-7-5-6-10-21(19)29)17-23-26-25-22(15-18-11-13-24-14-12-18)28(23)20-8-3-2-4-9-20/h2-10,18,24,29H,11-17H2,1H3
• InChIKey: CYBJNKSWNAKXAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.739727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0531745
• LogD (pH = 7.4): 0.15337856
• Log P: 1.4253157
• 摩尔折射率: 128.1332 cm^3
• 极化性: 45.57286 Å^3
• 极化表面积: 66.21 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: 2
• Log P: 2.04
• LOG S: -2.21
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7