2-methyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}piperidine

• ChemBase ID: 565988
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4O/c1-15-6-2-3-10-22(15)18-13-21(14-18)19(24)16-7-4-8-17(12-16)23-11-5-9-20-23/h4-5,7-9,11-12,15,18H,2-3,6,10,13-14H2,1H3
• InChIKey: JRLPUOOYDRLYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 2-methyl-1-{1-[3-(pyrazol-1-yl)benzoyl]azetidin-3-yl}piperidine
• Synonyms: 2-methyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-3-azetidinyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17872727
• LogD (pH = 7.4): 1.9254915
• Log P: 2.5308845
• Molar Refractivity: 95.5726 cm^3
• Polarizability: 36.884857 Å^3
• Polar Surface Area: 41.37 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: 1.67
• LOG S: -2.99
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3