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

• ChemBase编号: 623317
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C15H23N5O2S2/c1-18(2)11-13-16-17-15(19(13)3)12-6-8-20(9-7-12)24(21,22)14-5-4-10-23-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: VZADLNZDHMLILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(2-thienylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51374054
• LogD (pH = 7.4): 0.47381195
• Log P: 0.52515113
• 摩尔折射率: 96.4493 cm^3
• 极化性: 37.168182 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: 1.01
• LOG S: -1.75
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4