4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 722857
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(ncnn1CC)CN1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)Cc1ncnn1CC
• InChI: InChI=1S/C18H27N5O/c1-5-23-17(19-14-20-23)12-21-9-10-22(18(2,3)13-21)15-7-6-8-16(11-15)24-4/h6-8,11,14H,5,9-10,12-13H2,1-4H3
• InChIKey: NEOJMCXDPKCXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3276807
• LogD (pH = 7.4): 2.3126929
• Log P: 2.3636777
• 摩尔折射率: 108.8226 cm^3
• 极化性: 36.79426 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.98
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5