4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 740279
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H21N5O2/c1-14-2-7-17(21-12-14)20(27)8-10-25(11-9-20)19(26)16-5-3-15(4-6-16)18-22-13-23-24-18/h2-7,12-13,27H,8-11H2,1H3,(H,22,23,24)
• InChIKey: VCSUBRCSMYSOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6179327
• LogD (pH = 7.4): 1.7317858
• Log P: 1.7373931
• Molar Refractivity: 113.9412 cm^3
• Polarizability: 38.916775 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.41
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3