8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 506830
• Molecular Formular: C19H22ClN5O2
• Molecular Mass: 387.86328
• Monoisotopic Mass: 387.14620265
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN5O2/c1-24-17(11-26)22-23-19(24)12-5-7-25(8-6-12)10-13-9-16(27)14-3-2-4-15(20)18(14)21-13/h2-4,9,12,26H,5-8,10-11H2,1H3,(H,21,27)
• InChIKey: IWIJOHGBBDMRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905837
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16250224
• LogD (pH = 7.4): 1.2279104
• Log P: 1.2975864
• Molar Refractivity: 105.233 cm^3
• Polarizability: 40.954582 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -2.26
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4