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

• ChemBase编号: 821579
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)OC)CC1)CN(C)C)CC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-25-19(15-23(2)3)21-22-20(25)17-10-12-24(13-11-17)14-16-6-8-18(26-4)9-7-16/h6-9,17H,5,10-15H2,1-4H3
• InChIKey: OPGNVAGDICWLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-ethyl-5-[1-(4-methoxybenzyl)piperidin-4-yl]-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): -2.233582
• LogD (pH = 7.4): 0.54607344
• Log P: 1.6658638
• 摩尔折射率: 107.9868 cm^3
• 极化性: 40.794357 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.59
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7