N-(1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 498519
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(c(cc2C)C)Cn2ncnc2)CC1)C
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)NS(=O)(=O)C)Cn1ncnc1
• InChI: InChI=1S/C18H27N5O2S/c1-14-8-15(2)17(11-23-13-19-12-20-23)9-16(14)10-22-6-4-18(5-7-22)21-26(3,24)25/h8-9,12-13,18,21H,4-7,10-11H2,1-3H3
• InChIKey: CNOXEUHDWLQBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.572385
• LogD (pH = 7.4): 0.19566916
• Log P: 0.9323621
• 摩尔折射率: 115.7998 cm^3
• 极化性: 40.144264 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5