1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 626920
• 分子式: C17H30N6OS
• 平均质量: 366.5247
• 单一同位素质量: 366.22018061
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C17H30N6OS/c1-20-8-10-22(11-9-20)12-15-18-19-17(21(15)2)14-4-6-23(7-5-14)16(24)13-25-3/h14H,4-13H2,1-3H3
• InChIKey: UGIXPACFVKDIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: 1-methyl-4-[(4-methyl-5-{1-[(methylthio)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.861173
• LogD (pH = 7.4): -1.1270974
• Log P: -0.57015747
• 摩尔折射率: 104.9639 cm^3
• 极化性: 39.67932 Å^3
• 极化表面积: 57.5 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: 0
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5