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

• ChemBase编号: 655235
• 分子式: C16H30N6O
• 平均质量: 322.449
• 单一同位素质量: 322.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(N)(C)C)CN(C)C
• InChI: InChI=1S/C16H30N6O/c1-6-22-13(11-20(4)5)18-19-14(22)12-7-9-21(10-8-12)15(23)16(2,3)17/h12H,6-11,17H2,1-5H3
• InChIKey: DJHWUQBGSNWYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: ({5-[1-(2-amino-2-methylpropanoyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4117846
• LogD (pH = 7.4): -1.9005543
• Log P: -0.59664345
• 摩尔折射率: 93.7491 cm^3
• 极化性: 35.498314 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 0.12
• LOG S: -2.96
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5