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

• ChemBase编号: 407730
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ccc(S(=O)(=O)C)cc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-20-16(12-22)18-19-17(20)14-4-3-9-21(11-14)10-13-5-7-15(8-6-13)25(2,23)24/h5-8,14,22H,3-4,9-12H2,1-2H3
• InChIKey: GQQXIGADYOGZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3445854
• LogD (pH = 7.4): -0.304973
• Log P: -0.24580345
• 摩尔折射率: 98.8978 cm^3
• 极化性: 37.848812 Å^3
• 极化表面积: 88.32 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: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -0.22
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5