1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 429364
• 分子式: C15H27N3O2S
• 平均质量: 313.45878
• 单一同位素质量: 313.18239812
• SMILES: c1([nH]nc(c1)CN1CC(CS(=O)(=O)C)CCC1)C(C)(C)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H27N3O2S/c1-15(2,3)14-8-13(16-17-14)10-18-7-5-6-12(9-18)11-21(4,19)20/h8,12H,5-7,9-11H2,1-4H3,(H,16,17)
• InChIKey: NAKZKDATUROZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.915061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.559575
• LogD (pH = 7.4): 0.94730514
• Log P: 0.95536745
• 摩尔折射率: 86.9415 cm^3
• 极化性: 34.128506 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.27
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5