3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 788834
• 分子式: C18H33N5S
• 平均质量: 351.55312
• 单一同位素质量: 351.24566708
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CCCSC)CCC1)C
• Canonical SMILES: CSCCCN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H33N5S/c1-21-17(15-23-9-4-3-5-10-23)19-20-18(21)16-8-6-11-22(14-16)12-7-13-24-2/h16H,3-15H2,1-2H3
• InChIKey: FVPSBUJKJISEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.863492
• LogD (pH = 7.4): 0.05051179
• Log P: 1.7567639
• 摩尔折射率: 105.9877 cm^3
• 极化性: 40.22371 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: 2.66
• LOG S: -3.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7