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

• ChemBase编号: 529023
• 分子式: C16H32N6
• 平均质量: 308.46548
• 单一同位素质量: 308.26884505
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(N)(C)C)CN(C)C
• InChI: InChI=1S/C16H32N6/c1-6-22-14(11-20(4)5)18-19-15(22)13-7-9-21(10-8-13)12-16(2,3)17/h13H,6-12,17H2,1-5H3
• InChIKey: ZRTHTFINFWVFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-2-amine
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-2-amine
• 别名: ({5-[1-(2-amino-2-methylpropyl)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): -5.5655813
• LogD (pH = 7.4): -2.5863974
• Log P: -7.70188E-4
• 摩尔折射率: 93.9178 cm^3
• 极化性: 35.736332 Å^3
• 极化表面积: 63.21 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.1
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 6