N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 548691
• 分子式: C16H30N4O2S
• 平均质量: 342.5
• 单一同位素质量: 342.20894722
• SMILES: S(=O)(=O)(NCCC1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H30N4O2S/c1-16(2,3)15-10-14(18-19-15)12-20-9-5-6-13(11-20)7-8-17-23(4,21)22/h10,13,17H,5-9,11-12H2,1-4H3,(H,18,19)
• InChIKey: MGTCNGLTULEXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.846574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39929122
• LogD (pH = 7.4): 1.0228097
• Log P: 1.1955885
• 摩尔折射率: 94.1549 cm^3
• 极化性: 37.110718 Å^3
• 极化表面积: 78.09 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.97
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6