dimethyl({4-methyl-5-[1-(propane-2-sulfonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 474062
• 分子式: C14H27N5O2S
• 平均质量: 329.46148
• 单一同位素质量: 329.18854613
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN(C)C)C)CCC1)C(C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C14H27N5O2S/c1-11(2)22(20,21)19-8-6-7-12(9-19)14-16-15-13(18(14)5)10-17(3)4/h11-12H,6-10H2,1-5H3
• InChIKey: ZIARPHIEVWGSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(propane-2-sulfonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(propane-2-sulfonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: ({5-[1-(isopropylsulfonyl)piperidin-3-yl]-4-methyl-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): -1.3397641
• LogD (pH = 7.4): -0.35332692
• Log P: -0.302144
• 摩尔折射率: 89.2956 cm^3
• 极化性: 34.42257 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4