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

• ChemBase编号: 379170
• 分子式: C15H29N5S
• 平均质量: 311.48926
• 单一同位素质量: 311.21436695
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN(C)C)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H29N5S/c1-18(2)12-14-16-17-15(19(14)3)13-6-9-20(10-7-13)8-5-11-21-4/h13H,5-12H2,1-4H3
• InChIKey: NDYTWRGBRJCAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5492244
• LogD (pH = 7.4): -0.95150924
• Log P: 0.7504903
• 摩尔折射率: 93.9997 cm^3
• 极化性: 35.426373 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7