2-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 438149
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2C(CCO)CCCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C18H24N4O2/c1-14-6-2-3-7-15(14)12-21-13-17(19-20-21)18(24)22-10-5-4-8-16(22)9-11-23/h2-3,6-7,13,16,23H,4-5,8-12H2,1H3
• InChIKey: WCNYPAMKRRYISQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2219582
• LogD (pH = 7.4): 2.2219582
• Log P: 2.2219582
• 摩尔折射率: 104.4419 cm^3
• 极化性: 35.013783 Å^3
• 极化表面积: 71.25 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: 1.53
• LOG S: -3.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5