4-methoxy-N-({1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 743179
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(n[nH]2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C17H25N5O3S/c1-13-19-17(21-20-13)12-22-9-3-4-14(11-22)10-18-26(23,24)16-7-5-15(25-2)6-8-16/h5-8,14,18H,3-4,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: XSRFYFUOFDTBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.529175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6937107
• LogD (pH = 7.4): 1.2147697
• Log P: 1.2594421
• 摩尔折射率: 101.1716 cm^3
• 极化性: 39.126804 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.46
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6