[(5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 641244
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)OCC)CC1)CN(C)C)CC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C21H33N5O/c1-5-26-20(16-24(3)4)22-23-21(26)18-11-13-25(14-12-18)15-17-7-9-19(10-8-17)27-6-2/h7-10,18H,5-6,11-16H2,1-4H3
• InChIKey: CLIAPRUAUQHFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(4-ethoxybenzyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8749559
• LogD (pH = 7.4): 0.9049808
• Log P: 2.0226717
• 摩尔折射率: 112.7354 cm^3
• 极化性: 42.63754 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.15
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8