1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperazine

• ChemBase ID: 534194
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C20H28N6O/c27-20(17-5-6-19(22-16-17)24-14-9-21-10-15-24)26-12-2-1-4-18(26)7-13-25-11-3-8-23-25/h3,5-6,8,11,16,18,21H,1-2,4,7,9-10,12-15H2
• InChIKey: BBXROCMDFGIGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)piperazine
• Synonyms: 1-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5347534
• LogD (pH = 7.4): 0.04156189
• Log P: 1.4198127
• Molar Refractivity: 117.9404 cm^3
• Polarizability: 40.133327 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.41
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5