2-(2-methoxyphenyl)-1-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 331218
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(N1CCN(Cc2nnc[nH]2)CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H21N5O2/c1-23-14-5-3-2-4-13(14)10-16(22)21-8-6-20(7-9-21)11-15-17-12-18-19-15/h2-5,12H,6-11H2,1H3,(H,17,18,19)
• InChIKey: IKFQKQIXHONLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-1-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyphenyl)-1-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-[(2-methoxyphenyl)acetyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.612983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41021004
• LogD (pH = 7.4): -0.34432712
• Log P: -0.34043017
• 摩尔折射率: 88.6051 cm^3
• 极化性: 33.282684 Å^3
• 极化表面积: 74.35 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: 0.78
• LOG S: -2.17
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5