3-(4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 365350
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(Cc2cn(nc2)CCC(=O)O)C(c2ncccc2)CCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4O2/c22-17(23)7-10-21-13-14(11-19-21)12-20-9-4-2-6-16(20)15-5-1-3-8-18-15/h1,3,5,8,11,13,16H,2,4,6-7,9-10,12H2,(H,22,23)
• InChIKey: WIECXIXYCQYUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-{4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5383801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9677367
• LogD (pH = 7.4): -1.3499122
• Log P: -0.9690378
• Molar Refractivity: 98.1089 cm^3
• Polarizability: 33.712997 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.65
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6