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

• ChemBase编号: 720600
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N5/c1-4-26-20(15-24(2)3)22-23-21(26)16-9-11-25(12-10-16)19-13-17-7-5-6-8-18(17)14-19/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: RPKYEIUELPMZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,3-dihydro-1H-inden-2-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.203185
• LogD (pH = 7.4): 0.21289946
• Log P: 2.2118518
• 摩尔折射率: 109.2584 cm^3
• 极化性: 41.087227 Å^3
• 极化表面积: 37.19 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: 3.02
• LOG S: -3.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5