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

• ChemBase编号: 745686
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCC1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H27N5O2S/c1-18-14(12-19-8-4-3-5-9-19)16-17-15(18)13-6-10-20(11-7-13)23(2,21)22/h13H,3-12H2,1-2H3
• InChIKey: BGPGMZBHVTWHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0970957
• LogD (pH = 7.4): -0.8042599
• Log P: -0.68544674
• 摩尔折射率: 92.1766 cm^3
• 极化性: 35.538525 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3