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

• ChemBase编号: 386767
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)CN(C)C
• InChI: InChI=1S/C21H30N6/c1-4-27-20(15-25(2)3)23-24-21(27)17-8-11-26(12-9-17)14-16-5-6-19-18(13-16)7-10-22-19/h5-7,10,13,17,22H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: GDKHYCGWDAGHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2737758
• LogD (pH = 7.4): 0.401332
• Log P: 1.922297
• 摩尔折射率: 112.6101 cm^3
• 极化性: 43.512962 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.67
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6