2-(1-{1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 452760
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2c(c(ccc2)C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1C)C
• InChI: InChI=1S/C18H26N4O/c1-14-4-3-5-16(15(14)2)12-21-9-6-18(7-10-21)22-13-17(8-11-23)19-20-22/h3-5,13,18,23H,6-12H2,1-2H3
• InChIKey: FUAFNPFTIDDFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9003842
• LogD (pH = 7.4): 0.641406
• Log P: 2.3494868
• 摩尔折射率: 104.4576 cm^3
• 极化性: 35.370167 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.49
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5