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

• ChemBase ID: 479101
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: N1(Cc2n[nH]cc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccn1)Cc1n[nH]cc1
• InChI: InChI=1S/C16H22N4/c1-3-10-17-14(5-1)7-8-16-6-2-4-12-20(16)13-15-9-11-18-19-15/h1,3,5,9-11,16H,2,4,6-8,12-13H2,(H,18,19)
• InChIKey: KWRMFERPKASORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22545655
• LogD (pH = 7.4): 1.5703579
• Log P: 2.3243783
• Molar Refractivity: 80.966 cm^3
• Polarizability: 31.291992 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -0.78
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5