1-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 560174
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc(cn1C1CCN(Cc2n(ccc2)c2cnccc2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1cccn1c1cccnc1)O
• InChI: InChI=1S/C19H24N6O/c1-15(26)19-14-25(22-21-19)16-6-10-23(11-7-16)13-18-5-3-9-24(18)17-4-2-8-20-12-17/h2-5,8-9,12,14-16,26H,6-7,10-11,13H2,1H3
• InChIKey: QKDXXPSVNSMUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-[1-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4652388
• LogD (pH = 7.4): 0.41857946
• Log P: 1.3182429
• Molar Refractivity: 121.6427 cm^3
• Polarizability: 38.999226 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -2.35
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5