1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane

• ChemBase编号: 533031
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCCC1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H29N5O2S/c1-19-15(13-20-9-5-3-4-6-10-20)17-18-16(19)14-7-11-21(12-8-14)24(2,22)23/h14H,3-13H2,1-2H3
• InChIKey: GZFXQNSZJRCXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
• IUPAC传统名: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}azepane
• 别名: 1-({4-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.56
• LOG S: -2.12
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.1070743
• LogD (pH = 7.4): -0.5272396
• Log P: -0.24087808
• 摩尔折射率: 96.7776 cm^3
• 极化性: 37.37267 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
• 质子受体: 5
• 质子供体: 0