1-({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

• ChemBase编号: 793325
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2CCCCCC2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-2-13-25(23,24)21-11-7-17(8-12-21)22-15-16(18-19-22)14-20-9-5-3-4-6-10-20/h15,17H,2-14H2,1H3
• InChIKey: WAMSJVYBDSYQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane
• IUPAC传统名: 1-({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)azepane
• 别名: 1-({1-[1-(propylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9875642
• LogD (pH = 7.4): 0.6935377
• Log P: 1.1182923
• 摩尔折射率: 110.8016 cm^3
• 极化性: 39.282135 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: 1.37
• LOG S: -2.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5