1-{4-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 761272
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1CCN(C(=O)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1C1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-8-11-22(12-9-18)28-24(21-14-16-27(17-15-21)19(2)29)25-23(26-28)13-10-20-6-4-3-5-7-20/h3-9,11-12,21H,10,13-17H2,1-2H3
• InChIKey: IAGVYADQHFRSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(4-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.508137
• LogD (pH = 7.4): 4.5081606
• Log P: 4.508161
• 摩尔折射率: 117.0205 cm^3
• 极化性: 44.792286 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.49
• LOG S: -5.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5