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

• ChemBase ID: 510328
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H22N4O2/c22-17(23)5-10-21-13-14(11-19-21)12-20-8-3-16(4-9-20)15-1-6-18-7-2-15/h1-2,6-7,11,13,16H,3-5,8-10,12H2,(H,22,23)
• InChIKey: LPBNMNDNPURTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6854472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7340074
• LogD (pH = 7.4): -1.6347771
• Log P: -1.6124532
• Molar Refractivity: 98.9168 cm^3
• Polarizability: 33.63805 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: 0.1
• LOG S: -2.35
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6