3-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol

• ChemBase ID: 456542
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H27N5O2/c25-14-4-9-20-18-7-6-16(15-21-18)19(26)24-12-2-1-5-17(24)8-13-23-11-3-10-22-23/h3,6-7,10-11,15,17,25H,1-2,4-5,8-9,12-14H2,(H,20,21)
• InChIKey: TYPRIXLGWBAMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• Synonyms: 3-{[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56217706
• LogD (pH = 7.4): 0.68843967
• Log P: 0.69033307
• Molar Refractivity: 114.1079 cm^3
• Polarizability: 38.125336 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8