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

• ChemBase编号: 708575
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(12-13-25)14-17-20-21-18(23(17)2)15-8-10-24(11-9-15)19(26)16-6-4-3-5-7-16/h3-7,15,25H,8-14H2,1-2H3
• InChIKey: SGCHRLGPDDWNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-benzoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-benzoylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[5-(1-benzoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(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): -0.74129766
• LogD (pH = 7.4): 0.09904311
• Log P: 0.13322073
• 摩尔折射率: 103.3964 cm^3
• 极化性: 38.447227 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.25
• LOG S: -3.33
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6