2-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 537902
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(20-12-5-4-11-19(20)21-23-16-24-25-21)26-15-7-6-10-18(26)14-13-17-8-2-1-3-9-17/h1-5,8-9,11-12,16,18H,6-7,10,13-15H2,(H,23,24,25)
• InChIKey: YUOQSDJLCNBRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 2-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 2-(2-phenylethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4880533
• LogD (pH = 7.4): 4.4725084
• Log P: 4.488295
• 摩尔折射率: 118.9832 cm^3
• 极化性: 41.133026 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5