2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase ID: 666148
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(c3ncccc3)CCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-16-15-17(2)26(24-16)19-11-9-18(10-12-19)22(27)25-14-6-4-8-21(25)20-7-3-5-13-23-20/h3,5,7,9-13,15,21H,4,6,8,14H2,1-2H3
• InChIKey: RFPNDIVIIMUINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• Synonyms: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3230054
• LogD (pH = 7.4): 3.338384
• Log P: 3.3385832
• Molar Refractivity: 106.8535 cm^3
• Polarizability: 40.94123 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -2.52
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3