[1-(3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)piperidin-2-yl]methanol

• ChemBase ID: 856564
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H31N7O/c27-15-17-4-1-2-10-24(17)11-3-12-25-13-9-21-19(25)18-14-26(23-22-18)16-5-7-20-8-6-16/h9,13-14,16-17,20,27H,1-8,10-12,15H2
• InChIKey: YGTYAGNDQANTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)piperidin-2-yl]methanol
• IUPAC Traditional name: [1-(3-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propyl)piperidin-2-yl]methanol
• Synonyms: (1-{3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.1953497
• LogD (pH = 7.4): -4.3426256
• Log P: 0.4784503
• Molar Refractivity: 127.0449 cm^3
• Polarizability: 41.19456 Å^3
• Polar Surface Area: 84.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -1.27
• Polar Surface Area: 84.03 Å^2
• Rotatable Bonds: 7