3-[1-(1H-pyrazol-3-ylmethyl)piperidin-2-yl]pyridine

• ChemBase ID: 734374
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1n[nH]cc1
• Canonical SMILES: c1ccc(cn1)C1CCCCN1Cc1cc[nH]n1
• InChI: InChI=1S/C14H18N4/c1-2-9-18(11-13-6-8-16-17-13)14(5-1)12-4-3-7-15-10-12/h3-4,6-8,10,14H,1-2,5,9,11H2,(H,16,17)
• InChIKey: IBYKIICKDNOHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-pyrazol-3-ylmethyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(1H-pyrazol-3-ylmethyl)piperidin-2-yl]pyridine
• Synonyms: 3-[1-(1H-pyrazol-3-ylmethyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09140087
• LogD (pH = 7.4): 1.5336528
• Log P: 1.7172323
• Molar Refractivity: 72.0338 cm^3
• Polarizability: 27.676847 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: 0.03
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3