4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 838388
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-20(18,19)8-9-3-2-4-15(6-9)7-10-5-13-14-11(10)12(16)17/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,16,17)
• InChIKey: AXFQUDVDTTVHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8151042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2376227
• LogD (pH = 7.4): -3.787983
• Log P: -3.2217815
• Molar Refractivity: 75.8045 cm^3
• Polarizability: 29.287697 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.28
• LOG S: -0.3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5