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

• ChemBase ID: 456077
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2cc(C(=O)N3CCC(C(c4ncccc4)O)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C20H21N5O2/c26-19(18-6-1-2-9-21-18)15-7-10-24(11-8-15)20(27)16-4-3-5-17(12-16)25-13-22-23-14-25/h1-6,9,12-15,19,26H,7-8,10-11H2
• InChIKey: BJASWHDVGOAZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl})methanol
• IUPAC Traditional name: pyridin-2-yl({1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl})methanol
• Synonyms: 2-pyridinyl{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6033403
• LogD (pH = 7.4): 0.65217775
• Log P: 0.65284026
• Molar Refractivity: 113.3155 cm^3
• Polarizability: 38.99856 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -1.48
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4