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

• ChemBase ID: 463396
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(17-7-8-19(21-16-17)23-11-3-4-12-23)25-14-2-1-6-18(25)9-15-24-13-5-10-22-24/h5,7-8,10,13,16,18H,1-4,6,9,11-12,14-15H2
• InChIKey: TYTQIPPEUYXBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-(1-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2742212
• LogD (pH = 7.4): 2.3603141
• Log P: 2.3615386
• Molar Refractivity: 114.726 cm^3
• Polarizability: 38.60531 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.92
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5