2-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propane-1,3-diol

• ChemBase ID: 698536
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC(CO)CO)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)CO
• InChI: InChI=1S/C19H27N5O3/c25-13-16(14-26)22-18-6-5-15(12-20-18)19(27)24-10-2-1-4-17(24)7-11-23-9-3-8-21-23/h3,5-6,8-9,12,16-17,25-26H,1-2,4,7,10-11,13-14H2,(H,20,22)
• InChIKey: WQTXGCLJTBQJRP-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]propane-1,3-diol
• IUPAC Traditional name: 2-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propane-1,3-diol
• Synonyms: 2-{[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728965
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.10956007
• LogD (pH = 7.4): -0.0015427036
• Log P: 3.8389E-5
• Molar Refractivity: 115.205 cm^3
• Polarizability: 38.77026 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.14
• LOG S: -3.35
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 8