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

• ChemBase编号: 575067
• 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)CC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-3-25(23,24)22-12-8-15(9-13-22)17-19-18-16(20(17)2)14-21-10-6-4-5-7-11-21/h15H,3-14H2,1-2H3
• InChIKey: ZOWDRRIXWJHBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.598077
• LogD (pH = 7.4): -0.018242443
• Log P: 0.2681191
• 摩尔折射率: 101.65 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4