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

• ChemBase编号: 431634
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CN2CCCCCC2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)Cn1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C16H29N5O2S/c1-24(22,23)21-10-6-7-15(12-21)11-20-14-16(17-18-20)13-19-8-4-2-3-5-9-19/h14-15H,2-13H2,1H3
• InChIKey: QXKHSQCQXZXFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)azepane
• IUPAC传统名: 1-({1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methyl)azepane
• 别名: 1-[(1-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-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): -1.6157105
• LogD (pH = 7.4): 0.096362844
• Log P: 0.58893025
• 摩尔折射率: 106.1244 cm^3
• 极化性: 37.44683 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4