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

• ChemBase ID: 508011
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N5O2/c24-13-9-19-17-6-5-15(14-20-17)18(25)23-11-2-1-4-16(23)7-12-22-10-3-8-21-22/h3,5-6,8,10,14,16,24H,1-2,4,7,9,11-13H2,(H,19,20)
• InChIKey: FBONGNXQSFRLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50759655
• LogD (pH = 7.4): 0.6285719
• Log P: 0.63037336
• Molar Refractivity: 109.2425 cm^3
• Polarizability: 36.288387 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.11
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7