2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 738971
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2ncccc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c26-21(19-10-4-5-11-22-19)25-12-6-9-17(15-25)20-18(14-23-24-20)13-16-7-2-1-3-8-16/h1-5,7-8,10-11,14,17H,6,9,12-13,15H2,(H,23,24)
• InChIKey: ZIZBBYPZGVKPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9900517
• LogD (pH = 7.4): 2.9901857
• Log P: 2.9901874
• Molar Refractivity: 102.4668 cm^3
• Polarizability: 38.505547 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.6
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4