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

• ChemBase编号: 549327
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CCC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-3-13-25(23,24)22-11-7-15(8-12-22)17-19-18-16(20(17)2)14-21-9-5-4-6-10-21/h15H,3-14H2,1-2H3
• InChIKey: KTOSMUHMMHFJSN-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-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propylsulfonyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.05
• LOG S: -2.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 101.573 cm^3
• 极化性: 39.207844 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0655762
• LogD (pH = 7.4): 0.22725967
• Log P: 0.34607282