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

• ChemBase编号: 820956
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(n(nc1CC1CCN(CC1)C)CCO)COCc1ccccc1
• Canonical SMILES: OCCn1nc(nc1COCc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-22-9-7-16(8-10-22)13-18-20-19(23(21-18)11-12-24)15-25-14-17-5-3-2-4-6-17/h2-6,16,24H,7-15H2,1H3
• InChIKey: GLHGNAOIIQDLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3995765
• LogD (pH = 7.4): 0.28838646
• Log P: 1.8131793
• 摩尔折射率: 110.8603 cm^3
• 极化性: 38.047516 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.35
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8