2-(azocan-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 493842
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCCCCC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C20H36N6O/c1-23(2)15-18-21-22-20(24(18)3)17-9-13-26(14-10-17)19(27)16-25-11-7-5-4-6-8-12-25/h17H,4-16H2,1-3H3
• InChIKey: BBBLKAAQYQBPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azocan-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: ({5-[1-(azocan-1-ylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 极化性: 42.13241 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.415815
• LogD (pH = 7.4): -0.7045641
• Log P: 0.6001503
• 摩尔折射率: 111.2066 cm^3

Provided by Chembridge

• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.66