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

• ChemBase编号: 706847
• 分子式: C18H33N5S
• 平均质量: 351.55312
• 单一同位素质量: 351.24566708
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN1CCCCC1)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H33N5S/c1-21-17(15-23-9-4-3-5-10-23)19-20-18(21)16-7-12-22(13-8-16)11-6-14-24-2/h16H,3-15H2,1-2H3
• InChIKey: HZAKUUAIZASVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 4-[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): -3.06582
• LogD (pH = 7.4): -0.17251001
• Log P: 1.6008564
• 摩尔折射率: 106.1417 cm^3
• 极化性: 40.224014 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: 2.61
• LOG S: -2.98
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7