5-(piperidin-1-ylmethyl)-2-(1H-pyrazol-4-yl)pyridine

• ChemBase ID: 630187
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(c2ncc(CN3CCCCC3)cc2)c[nH]nc1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(nc1)c1c[nH]nc1
• InChI: InChI=1S/C14H18N4/c1-2-6-18(7-3-1)11-12-4-5-14(15-8-12)13-9-16-17-10-13/h4-5,8-10H,1-3,6-7,11H2,(H,16,17)
• InChIKey: BGWGNZYNLSYLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-ylmethyl)-2-(1H-pyrazol-4-yl)pyridine
• IUPAC Traditional name: 5-(piperidin-1-ylmethyl)-2-(1H-pyrazol-4-yl)pyridine
• Synonyms: 5-(piperidin-1-ylmethyl)-2-(1H-pyrazol-4-yl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -1.72
• Polar Surface Area: 44.81 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.355086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2483163
• LogD (pH = 7.4): 0.39925292
• Log P: 1.884596
• Molar Refractivity: 73.0374 cm^3
• Polarizability: 29.077324 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3