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

• ChemBase编号: 766615
• 分子式: C18H34N6S
• 平均质量: 366.56776
• 单一同位素质量: 366.25656612
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN1CCN(CC1)C)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C18H34N6S/c1-21-10-12-24(13-11-21)15-17-19-20-18(22(17)2)16-5-8-23(9-6-16)7-4-14-25-3/h16H,4-15H2,1-3H3
• InChIKey: MJBXRVKYPBCDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]piperazine
• 别名: 1-methyl-4-[(4-methyl-5-{1-[3-(methylthio)propyl]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): -4.935504
• LogD (pH = 7.4): -1.6218177
• Log P: 0.5976099
• 摩尔折射率: 110.0498 cm^3
• 极化性: 41.750298 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.73
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7