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

• ChemBase编号: 529924
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nnc[nH]1)CN1CCN(C(=O)CCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCN(CC2)Cc2nnc[nH]2)ccc1OC
• InChI: InChI=1S/C18H25N5O3/c1-25-15-5-3-14(11-16(15)26-2)4-6-18(24)23-9-7-22(8-10-23)12-17-19-13-20-21-17/h3,5,11,13H,4,6-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: IFKHVTNBVPFYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.612996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12475638
• LogD (pH = 7.4): -0.057463612
• Log P: -0.05353278
• 摩尔折射率: 99.6693 cm^3
• 极化性: 37.65571 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7