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

• ChemBase ID: 314740
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H22N4O2/c1-15-5-6-19(22-12-15)21(27)7-9-25(10-8-21)20(26)17-4-2-3-16(11-17)18-13-23-24-14-18/h2-6,11-14,27H,7-10H2,1H3,(H,23,24)
• InChIKey: KRRDBOXIWSWYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7518754
• LogD (pH = 7.4): 1.8688138
• Log P: 1.8705482
• Molar Refractivity: 104.4922 cm^3
• Polarizability: 40.472027 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.53
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3