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

• ChemBase编号: 604309
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(S(=O)(=O)CCC)CCC1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-3-12-25(23,24)22-11-7-8-15(13-22)17-19-18-16(20(17)2)14-21-9-5-4-6-10-21/h15H,3-14H2,1-2H3
• InChIKey: BVCYNGRKGFTPAZ-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-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90848774
• LogD (pH = 7.4): 0.38346305
• Log P: 0.5019803
• 摩尔折射率: 101.419 cm^3
• 极化性: 39.207764 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.68
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5