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

• ChemBase编号: 557237
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCOCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-25-12-8-15/h14-15H,4-13H2,1-3H3
• InChIKey: GZRGQRXFUFCMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(oxane-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)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): -1.2876314
• LogD (pH = 7.4): -0.3038503
• Log P: -0.25303793
• 摩尔折射率: 99.9329 cm^3
• 极化性: 37.63046 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.33
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5