4-(1H-pyrazol-1-yl)-1-(pyrrolidine-1-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 698907
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(N1CCC(n2nccc2)(C(=O)O)CC1)N1CCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C13H20N4O4S/c18-12(19)13(17-9-3-6-14-17)4-10-16(11-5-13)22(20,21)15-7-1-2-8-15/h3,6,9H,1-2,4-5,7-8,10-11H2,(H,18,19)
• InChIKey: MKWLNEQMIBEOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-(pyrrolidine-1-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-(pyrrolidine-1-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -1.08
• LOG S: -1.59

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4996057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7566228
• LogD (pH = 7.4): -4.127779
• Log P: -0.90596175
• Molar Refractivity: 90.5182 cm^3
• Polarizability: 31.580248 Å^3
• Polar Surface Area: 95.74 Å^2