4-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}piperazine-2-carboxylic acid

• ChemBase ID: 591730
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(C(=O)O)NCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCNC(C1)C(=O)O)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)17-13(19)10-3-4-16-12(7-10)18-6-5-15-11(8-18)14(20)21/h3-4,7,9,11,15H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: FEWYXBGUPHIHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[4-(isopropylcarbamoyl)pyridin-2-yl]piperazine-2-carboxylic acid
• Synonyms: 4-{4-[(isopropylamino)carbonyl]pyridin-2-yl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0693913
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0126042
• LogD (pH = 7.4): -2.0191357
• Log P: -2.0120602
• Molar Refractivity: 78.371 cm^3
• Polarizability: 29.501839 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.4
• LOG S: -2.66
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4