phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol

• ChemBase ID: 522074
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(nc2)cccc3)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c30-24(19-6-2-1-3-7-19)23-17-29(27-26-23)21-10-12-28(13-11-21)16-18-14-20-8-4-5-9-22(20)25-15-18/h1-9,14-15,17,21,24,30H,10-13,16H2
• InChIKey: YHYGVFVFKMKJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl})methanol
• IUPAC Traditional name: phenyl({1-[1-(quinolin-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl})methanol
• Synonyms: phenyl{1-[1-(3-quinolinylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36014742
• LogD (pH = 7.4): 2.1216476
• Log P: 3.1797154
• Molar Refractivity: 127.955 cm^3
• Polarizability: 46.307507 Å^3
• Polar Surface Area: 67.07 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: 1.51
• LOG S: -2.4
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5