1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 526134
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-14(23)16-8-5-10-21(12-16)18(24)17-13-22(20-19-17)11-9-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: HRJPMOCQZCFOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethanone
• 别名: 1-(1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 19.251923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2758505
• LogD (pH = 7.4): 2.2758508
• Log P: 2.2758508
• 摩尔折射率: 102.9648 cm^3
• 极化性: 34.471252 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.22
• LOG S: -3.43
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5