1-phenyl-N-({1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 346575
• 分子式: C19H28N4O4S2
• 平均质量: 440.58002
• 单一同位素质量: 440.1551974
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O4S2/c1-15-19(16(2)22(3)21-15)29(26,27)23-11-7-10-18(13-23)12-20-28(24,25)14-17-8-5-4-6-9-17/h4-6,8-9,18,20H,7,10-14H2,1-3H3
• InChIKey: REZYCTWSTXAPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-({1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.602751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68916726
• LogD (pH = 7.4): 0.68906045
• Log P: 0.6893033
• 摩尔折射率: 124.5361 cm^3
• 极化性: 44.833244 Å^3
• 极化表面积: 101.37 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: 8
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.16
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5